REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1svu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGWGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 I N 1.960 122.473 120.570 -0.096 0.000 2.498 2 I HA 0.408 4.586 4.170 0.013 0.000 0.301 2 I C -0.046 176.031 176.117 -0.068 0.000 0.984 2 I CA -0.767 60.474 61.300 -0.097 0.000 1.204 2 I CB 1.589 39.469 38.000 -0.199 0.000 1.362 2 I HN 0.594 nan 8.210 nan 0.000 0.471 3 E N 4.927 125.103 120.200 -0.040 0.000 2.014 3 E HA 0.327 4.685 4.350 0.013 0.000 0.275 3 E C -1.085 175.507 176.600 -0.013 0.000 0.997 3 E CA -0.743 55.648 56.400 -0.016 0.000 0.804 3 E CB 1.283 30.981 29.700 -0.002 0.000 1.090 3 E HN 0.364 nan 8.360 nan 0.000 0.401 4 I N 4.861 125.431 120.570 0.001 0.000 2.312 4 I HA 0.015 4.193 4.170 0.013 0.000 0.291 4 I C 1.507 177.661 176.117 0.062 0.000 1.031 4 I CA 0.052 61.374 61.300 0.036 0.000 1.293 4 I CB 0.845 38.892 38.000 0.079 0.000 1.403 4 I HN 0.221 nan 8.210 nan 0.000 0.484 5 K N 3.527 123.966 120.400 0.065 0.000 2.076 5 K HA 0.034 4.362 4.320 0.013 0.000 0.204 5 K C -0.165 176.486 176.600 0.087 0.000 1.051 5 K CA 0.882 57.207 56.287 0.064 0.000 0.949 5 K CB 0.053 32.581 32.500 0.047 0.000 0.726 5 K HN 0.527 nan 8.250 nan 0.000 0.443 6 D N 2.750 123.235 120.400 0.143 0.000 2.441 6 D HA 0.039 4.687 4.640 0.013 0.000 0.221 6 D C -0.202 176.154 176.300 0.093 0.000 1.156 6 D CA -0.034 54.044 54.000 0.130 0.000 0.896 6 D CB 0.830 41.741 40.800 0.186 0.000 1.028 6 D HN -0.220 nan 8.370 nan 0.000 0.509 7 K N 2.569 122.996 120.400 0.045 0.000 2.360 7 K HA -0.020 4.308 4.320 0.013 0.000 0.225 7 K C 0.828 177.403 176.600 -0.041 0.000 1.246 7 K CA -0.045 56.252 56.287 0.017 0.000 1.198 7 K CB -0.135 32.380 32.500 0.025 0.000 1.348 7 K HN 0.322 nan 8.250 nan 0.000 0.232 8 Q N 1.071 120.791 119.800 -0.134 0.000 2.401 8 Q HA -0.013 4.335 4.340 0.013 0.000 0.202 8 Q C 0.636 176.550 176.000 -0.143 0.000 0.914 8 Q CA 0.517 56.189 55.803 -0.219 0.000 1.006 8 Q CB -0.087 28.329 28.738 -0.536 0.000 1.041 8 Q HN 0.491 nan 8.270 nan 0.000 0.501 9 L N -2.283 118.899 121.223 -0.069 0.000 3.888 9 L HA 0.017 4.365 4.340 0.013 0.000 0.369 9 L C 1.340 178.217 176.870 0.012 0.000 1.200 9 L CA 0.158 54.979 54.840 -0.030 0.000 1.268 9 L CB 0.201 42.241 42.059 -0.032 0.000 1.573 9 L HN 0.084 nan 8.230 nan 0.000 0.632 10 T N 0.475 115.035 114.554 0.010 0.000 2.635 10 T HA -0.286 4.072 4.350 0.013 0.000 0.265 10 T C 1.778 176.501 174.700 0.038 0.000 1.058 10 T CA 2.164 64.281 62.100 0.028 0.000 1.162 10 T CB -0.636 68.243 68.868 0.018 0.000 0.859 10 T HN 0.528 nan 8.240 nan 0.000 0.449 11 G N 3.013 111.829 108.800 0.026 0.000 2.736 11 G HA2 0.049 4.017 3.960 0.013 0.000 0.214 11 G HA3 0.049 4.017 3.960 0.013 0.000 0.214 11 G C 0.492 175.423 174.900 0.051 0.000 1.327 11 G CA 0.624 45.742 45.100 0.030 0.000 0.818 11 G HN 0.678 nan 8.290 nan 0.000 0.611 12 L N 0.506 121.763 121.223 0.057 0.000 2.654 12 L HA 0.067 4.415 4.340 0.013 0.000 0.309 12 L C 0.263 177.224 176.870 0.151 0.000 1.267 12 L CA 0.505 55.398 54.840 0.090 0.000 0.866 12 L CB -0.284 41.825 42.059 0.084 0.000 1.108 12 L HN 0.389 nan 8.230 nan 0.000 0.516 13 R N 2.818 123.416 120.500 0.163 0.000 2.599 13 R HA 0.776 5.124 4.340 0.013 0.000 0.295 13 R C -0.976 175.473 176.300 0.248 0.000 0.963 13 R CA -0.746 55.451 56.100 0.161 0.000 0.883 13 R CB 1.629 31.962 30.300 0.054 0.000 1.171 13 R HN 0.596 nan 8.270 nan 0.000 0.450 14 F N 0.657 120.635 119.950 0.048 0.000 2.611 14 F HA 0.732 5.260 4.527 0.001 0.000 0.324 14 F C -0.323 175.443 175.800 -0.057 0.000 1.061 14 F CA -1.725 56.285 58.000 0.016 0.000 0.954 14 F CB 1.294 40.287 39.000 -0.012 0.000 1.301 14 F HN 0.519 nan 8.300 nan 0.000 0.482 15 I N -0.257 120.236 120.570 -0.129 0.000 2.562 15 I HA 0.513 4.691 4.170 0.013 0.000 0.301 15 I C -1.187 174.883 176.117 -0.080 0.000 1.003 15 I CA -0.539 60.636 61.300 -0.208 0.000 1.127 15 I CB 1.991 39.826 38.000 -0.275 0.000 1.304 15 I HN 0.574 nan 8.210 nan 0.000 0.446 16 D N 6.832 127.173 120.400 -0.098 0.000 2.524 16 D HA 0.320 4.968 4.640 0.013 0.000 0.222 16 D C -0.411 175.806 176.300 -0.139 0.000 1.142 16 D CA -0.194 53.810 54.000 0.006 0.000 0.973 16 D CB 0.584 41.468 40.800 0.140 0.000 1.025 16 D HN 0.488 nan 8.370 nan 0.000 0.519 17 L N 3.308 124.414 121.223 -0.195 0.000 2.380 17 L HA 0.164 4.512 4.340 0.013 0.000 0.273 17 L C 0.836 177.643 176.870 -0.105 0.000 1.138 17 L CA -0.109 54.525 54.840 -0.345 0.000 0.832 17 L CB 0.195 41.944 42.059 -0.517 0.000 1.124 17 L HN 0.584 nan 8.230 nan 0.000 0.454 18 F N 1.203 121.119 119.950 -0.057 0.000 3.057 18 F HA -0.344 4.194 4.527 0.019 0.000 0.287 18 F C 1.817 177.669 175.800 0.087 0.000 0.834 18 F CA -0.087 57.922 58.000 0.016 0.000 1.147 18 F CB -1.464 37.596 39.000 0.100 0.000 1.245 18 F HN 0.775 nan 8.300 nan 0.000 0.509 19 A N 0.153 123.095 122.820 0.203 0.000 1.762 19 A HA -0.156 4.172 4.320 0.013 0.000 0.285 19 A C 2.560 180.360 177.584 0.360 0.000 2.926 19 A CA 3.798 55.995 52.037 0.267 0.000 0.873 19 A CB -1.444 17.609 19.000 0.088 0.000 0.820 19 A HN 2.106 nan 8.150 nan 0.000 0.524 20 G N -2.532 106.451 108.800 0.304 0.000 2.779 20 G HA2 -0.271 3.696 3.960 0.013 0.000 0.284 20 G HA3 -0.271 3.696 3.960 0.013 0.000 0.284 20 G C 0.654 175.738 174.900 0.308 0.000 1.326 20 G CA 0.530 45.780 45.100 0.249 0.000 0.983 20 G HN 1.261 nan 8.290 nan 0.000 0.555 21 L N 1.962 123.361 121.223 0.293 0.000 3.135 21 L HA 0.502 4.850 4.340 0.013 0.000 0.279 21 L C 1.716 178.887 176.870 0.501 0.000 1.200 21 L CA 0.737 55.780 54.840 0.338 0.000 1.016 21 L CB 0.690 42.770 42.059 0.035 0.000 1.391 21 L HN 2.028 nan 8.230 nan 0.000 0.588 22 G N 0.069 109.138 108.800 0.449 0.000 2.149 22 G HA2 -0.272 3.696 3.960 0.013 0.000 0.235 22 G HA3 -0.272 3.696 3.960 0.013 0.000 0.235 22 G C 0.969 175.990 174.900 0.202 0.000 1.018 22 G CA 0.267 45.580 45.100 0.354 0.000 0.728 22 G HN 0.460 nan 8.290 nan 0.000 0.508 23 G N 0.189 109.046 108.800 0.095 0.000 2.529 23 G HA2 -0.175 3.793 3.960 0.013 0.000 0.219 23 G HA3 -0.175 3.793 3.960 0.013 0.000 0.219 23 G C 1.511 176.285 174.900 -0.210 0.000 1.177 23 G CA 1.611 46.603 45.100 -0.179 0.000 0.773 23 G HN 0.589 nan 8.290 nan 0.000 0.573 24 F N 0.556 120.472 119.950 -0.057 0.000 2.126 24 F HA -0.034 4.503 4.527 0.017 0.000 0.299 24 F C 2.852 178.581 175.800 -0.118 0.000 1.096 24 F CA 1.526 59.443 58.000 -0.138 0.000 1.255 24 F CB -0.190 38.724 39.000 -0.144 0.000 0.997 24 F HN 0.023 nan 8.300 nan 0.000 0.479 25 R N 0.955 121.581 120.500 0.211 0.000 2.083 25 R HA -0.175 4.173 4.340 0.013 0.000 0.237 25 R C 2.224 178.555 176.300 0.050 0.000 1.137 25 R CA 1.349 57.564 56.100 0.191 0.000 0.951 25 R CB -0.550 29.639 30.300 -0.185 0.000 0.851 25 R HN 0.313 nan 8.270 nan 0.000 0.434 26 L N 0.518 121.756 121.223 0.025 0.000 1.963 26 L HA -0.260 4.088 4.340 0.013 0.000 0.220 26 L C 2.681 179.538 176.870 -0.021 0.000 1.076 26 L CA 1.883 56.740 54.840 0.029 0.000 0.772 26 L CB -1.105 40.915 42.059 -0.065 0.000 0.892 26 L HN 0.410 nan 8.230 nan 0.000 0.435 27 A N 0.547 123.327 122.820 -0.068 0.000 1.862 27 A HA -0.262 4.066 4.320 0.013 0.000 0.214 27 A C 2.151 179.696 177.584 -0.064 0.000 1.228 27 A CA 2.143 54.143 52.037 -0.061 0.000 0.665 27 A CB -1.182 17.798 19.000 -0.033 0.000 0.845 27 A HN 0.410 nan 8.150 nan 0.000 0.459 28 L N -1.030 120.097 121.223 -0.160 0.000 2.010 28 L HA -0.331 4.017 4.340 0.013 0.000 0.219 28 L C 2.621 179.428 176.870 -0.105 0.000 1.077 28 L CA 2.312 56.987 54.840 -0.274 0.000 0.773 28 L CB -1.295 40.213 42.059 -0.919 0.000 0.892 28 L HN 0.553 nan 8.230 nan 0.000 0.436 29 E N 0.300 120.497 120.200 -0.006 0.000 2.114 29 E HA -0.242 4.116 4.350 0.013 0.000 0.199 29 E C 2.255 178.889 176.600 0.058 0.000 1.008 29 E CA 1.882 58.346 56.400 0.106 0.000 0.810 29 E CB -0.126 29.650 29.700 0.127 0.000 0.739 29 E HN 0.576 nan 8.360 nan 0.000 0.456 30 S N 0.482 116.200 115.700 0.029 0.000 2.370 30 S HA -0.183 4.295 4.470 0.013 0.000 0.226 30 S C 2.102 176.724 174.600 0.037 0.000 1.033 30 S CA 1.068 59.285 58.200 0.028 0.000 1.011 30 S CB -0.452 62.751 63.200 0.005 0.000 0.852 30 S HN 0.354 nan 8.310 nan 0.000 0.457 31 C N 1.407 120.722 119.300 0.025 0.000 2.511 31 C HA 0.369 4.837 4.460 0.013 0.000 0.277 31 C C 2.179 177.182 174.990 0.022 0.000 1.451 31 C CA 0.192 59.224 59.018 0.024 0.000 1.735 31 C CB -1.710 26.025 27.740 -0.007 0.000 1.704 31 C HN 0.865 nan 8.230 nan 0.000 0.571 32 G N -0.060 108.766 108.800 0.043 0.000 2.199 32 G HA2 -0.133 3.835 3.960 0.013 0.000 0.254 32 G HA3 -0.133 3.835 3.960 0.013 0.000 0.254 32 G C 0.278 175.233 174.900 0.091 0.000 0.982 32 G CA 0.301 45.436 45.100 0.059 0.000 0.632 32 G HN 0.933 nan 8.290 nan 0.000 0.529 33 A N -0.032 122.855 122.820 0.112 0.000 2.448 33 A HA 0.573 4.901 4.320 0.013 0.000 0.239 33 A C 0.472 178.284 177.584 0.379 0.000 1.080 33 A CA 0.995 53.165 52.037 0.222 0.000 0.779 33 A CB 0.373 19.481 19.000 0.179 0.000 1.026 33 A HN 0.906 nan 8.150 nan 0.000 0.499 34 E N 0.162 120.550 120.200 0.314 0.000 2.183 34 E HA 0.403 4.761 4.350 0.013 0.000 0.271 34 E C -1.216 175.187 176.600 -0.328 0.000 0.919 34 E CA -0.688 55.765 56.400 0.088 0.000 0.781 34 E CB 1.372 31.086 29.700 0.023 0.000 1.140 34 E HN 0.672 nan 8.360 nan 0.000 0.402 35 C N 5.741 124.672 119.300 -0.615 0.000 2.303 35 C HA 0.280 4.748 4.460 0.013 0.000 0.341 35 C C 1.441 176.155 174.990 -0.459 0.000 1.244 35 C CA -0.339 58.041 59.018 -1.063 0.000 1.765 35 C CB -0.802 26.423 27.740 -0.858 0.000 2.379 35 C HN 0.704 nan 8.230 nan 0.000 0.530 36 V N 4.472 124.164 119.914 -0.370 0.000 3.471 36 V HA 0.301 4.429 4.120 0.013 0.000 0.258 36 V C 0.244 176.326 176.094 -0.020 0.000 1.192 36 V CA 0.702 62.916 62.300 -0.143 0.000 1.116 36 V CB -0.795 30.979 31.823 -0.081 0.000 0.792 36 V HN 0.793 nan 8.190 nan 0.000 0.459 37 Y N 0.606 120.757 120.300 -0.249 0.000 2.728 37 Y HA 0.746 5.301 4.550 0.009 0.000 0.330 37 Y C -0.819 174.976 175.900 -0.176 0.000 1.234 37 Y CA -0.813 57.171 58.100 -0.192 0.000 1.070 37 Y CB 1.824 40.162 38.460 -0.202 0.000 1.300 37 Y HN 0.382 nan 8.280 nan 0.000 0.467 38 S N 2.788 117.956 115.700 -0.886 0.000 2.714 38 S HA 0.405 4.883 4.470 0.013 0.000 0.297 38 S C -2.274 171.695 174.600 -1.052 0.000 0.993 38 S CA -0.980 56.760 58.200 -0.766 0.000 0.844 38 S CB 0.992 63.906 63.200 -0.477 0.000 1.043 38 S HN 1.203 nan 8.310 nan 0.000 0.457 39 N N 0.849 119.127 118.700 -0.704 0.000 2.308 39 N HA 0.716 5.464 4.740 0.013 0.000 0.283 39 N C -1.643 173.750 175.510 -0.195 0.000 1.105 39 N CA -0.361 52.410 53.050 -0.464 0.000 0.840 39 N CB 2.441 40.661 38.487 -0.446 0.000 1.633 39 N HN 0.913 nan 8.380 nan 0.000 0.476 40 E N 2.023 122.175 120.200 -0.080 0.000 2.647 40 E HA 0.211 4.569 4.350 0.013 0.000 0.320 40 E C -0.498 176.225 176.600 0.205 0.000 0.951 40 E CA -0.633 55.816 56.400 0.081 0.000 0.809 40 E CB -0.079 29.675 29.700 0.090 0.000 1.295 40 E HN 0.576 nan 8.360 nan 0.000 0.407 41 W N 3.032 124.359 121.300 0.045 0.000 2.658 41 W HA 0.312 4.982 4.660 0.016 0.000 0.263 41 W C 0.166 176.703 176.519 0.030 0.000 1.274 41 W CA 0.296 57.660 57.345 0.032 0.000 1.343 41 W CB -1.050 28.436 29.460 0.045 0.000 1.106 41 W HN 0.576 nan 8.180 nan 0.000 0.615 42 D N 2.573 123.207 120.400 0.391 0.000 2.451 42 D HA -0.068 4.580 4.640 0.013 0.000 0.254 42 D C 1.731 178.081 176.300 0.082 0.000 1.204 42 D CA 0.418 54.493 54.000 0.125 0.000 0.896 42 D CB 0.872 41.779 40.800 0.178 0.000 1.136 42 D HN -0.230 nan 8.370 nan 0.000 0.499 43 K N 3.340 123.712 120.400 -0.047 0.000 2.000 43 K HA -0.258 4.070 4.320 0.013 0.000 0.218 43 K C 1.260 177.730 176.600 -0.217 0.000 1.053 43 K CA 1.739 57.893 56.287 -0.221 0.000 0.946 43 K CB -0.404 31.790 32.500 -0.511 0.000 0.723 43 K HN 0.662 nan 8.250 nan 0.000 0.446 44 Y N 0.185 120.523 120.300 0.062 0.000 2.497 44 Y HA -0.090 4.468 4.550 0.013 0.000 0.292 44 Y C 2.273 178.275 175.900 0.171 0.000 1.137 44 Y CA 0.742 58.913 58.100 0.117 0.000 1.285 44 Y CB -0.480 37.846 38.460 -0.223 0.000 0.991 44 Y HN 0.193 nan 8.280 nan 0.000 0.556 45 A N 0.158 123.114 122.820 0.227 0.000 1.855 45 A HA -0.176 4.152 4.320 0.013 0.000 0.213 45 A C 2.083 179.802 177.584 0.224 0.000 1.195 45 A CA 1.193 53.359 52.037 0.216 0.000 0.610 45 A CB -0.660 18.459 19.000 0.197 0.000 0.837 45 A HN 0.426 nan 8.150 nan 0.000 0.444 46 Q N -0.542 119.348 119.800 0.151 0.000 2.248 46 Q HA -0.231 4.117 4.340 0.013 0.000 0.208 46 Q C 1.946 178.022 176.000 0.127 0.000 0.984 46 Q CA 1.662 57.528 55.803 0.105 0.000 0.875 46 Q CB -0.105 28.658 28.738 0.043 0.000 0.910 46 Q HN 0.804 nan 8.270 nan 0.000 0.433 47 E N -0.478 119.801 120.200 0.131 0.000 2.016 47 E HA -0.168 4.190 4.350 0.013 0.000 0.190 47 E C 2.035 178.689 176.600 0.091 0.000 0.985 47 E CA 1.495 57.953 56.400 0.096 0.000 0.802 47 E CB 0.183 29.956 29.700 0.121 0.000 0.762 47 E HN 0.254 nan 8.360 nan 0.000 0.448 48 V N 0.060 120.076 119.914 0.170 0.000 2.233 48 V HA -0.308 3.820 4.120 0.013 0.000 0.247 48 V C 2.152 178.270 176.094 0.041 0.000 1.050 48 V CA 2.138 64.494 62.300 0.093 0.000 1.010 48 V CB -1.346 30.601 31.823 0.207 0.000 0.637 48 V HN 0.348 nan 8.190 nan 0.000 0.444 49 Y N 1.847 122.187 120.300 0.067 0.000 1.997 49 Y HA -0.436 4.119 4.550 0.009 0.000 0.265 49 Y C 2.932 178.838 175.900 0.010 0.000 1.193 49 Y CA 3.048 61.223 58.100 0.124 0.000 1.106 49 Y CB -0.319 38.291 38.460 0.249 0.000 0.940 49 Y HN 0.455 nan 8.280 nan 0.000 0.494 50 E N -0.139 120.279 120.200 0.364 0.000 2.130 50 E HA -0.322 4.036 4.350 0.013 0.000 0.196 50 E C 2.246 178.859 176.600 0.022 0.000 0.998 50 E CA 1.863 58.392 56.400 0.214 0.000 0.806 50 E CB -0.405 29.373 29.700 0.130 0.000 0.738 50 E HN 0.634 nan 8.360 nan 0.000 0.459 51 M N 0.472 120.031 119.600 -0.067 0.000 2.082 51 M HA -0.183 4.305 4.480 0.013 0.000 0.258 51 M C 1.218 177.346 176.300 -0.287 0.000 1.069 51 M CA 1.969 57.171 55.300 -0.162 0.000 1.102 51 M CB -0.024 32.461 32.600 -0.191 0.000 1.336 51 M HN 0.221 nan 8.290 nan 0.000 0.404 52 N N -1.685 116.690 118.700 -0.542 0.000 2.299 52 N HA 0.075 4.823 4.740 0.013 0.000 0.187 52 N C 0.233 175.268 175.510 -0.791 0.000 1.099 52 N CA 0.638 53.195 53.050 -0.821 0.000 0.867 52 N CB 0.483 38.118 38.487 -1.420 0.000 0.974 52 N HN 0.393 nan 8.380 nan 0.000 0.477 53 F N -0.214 119.665 119.950 -0.119 0.000 2.825 53 F HA 0.311 4.852 4.527 0.023 0.000 0.322 53 F C 1.289 177.131 175.800 0.070 0.000 1.127 53 F CA -0.649 57.320 58.000 -0.052 0.000 1.164 53 F CB 0.771 39.658 39.000 -0.188 0.000 1.101 53 F HN -0.086 nan 8.300 nan 0.000 0.529 54 G N 2.149 111.053 108.800 0.172 0.000 2.361 54 G HA2 -0.287 3.681 3.960 0.013 0.000 0.294 54 G HA3 -0.287 3.681 3.960 0.013 0.000 0.294 54 G C -0.207 174.787 174.900 0.158 0.000 1.004 54 G CA 0.974 46.154 45.100 0.133 0.000 0.870 54 G HN 0.574 nan 8.290 nan 0.000 0.510 55 E N -1.807 118.528 120.200 0.226 0.000 2.390 55 E HA 0.498 4.856 4.350 0.013 0.000 0.280 55 E C -0.641 176.034 176.600 0.126 0.000 0.992 55 E CA -1.299 55.197 56.400 0.161 0.000 0.790 55 E CB 1.157 30.953 29.700 0.161 0.000 1.248 55 E HN 0.188 nan 8.360 nan 0.000 0.447 56 K N 2.305 122.728 120.400 0.038 0.000 2.250 56 K HA 0.284 4.612 4.320 0.013 0.000 0.280 56 K C -2.352 174.182 176.600 -0.109 0.000 1.098 56 K CA -1.818 54.462 56.287 -0.012 0.000 0.916 56 K CB 0.260 32.763 32.500 0.005 0.000 1.209 56 K HN 0.139 nan 8.250 nan 0.000 0.461 57 P HA -0.154 nan 4.420 nan 0.000 0.253 57 P C -0.536 176.640 177.300 -0.206 0.000 1.159 57 P CA 0.371 63.221 63.100 -0.417 0.000 0.779 57 P CB 0.317 31.676 31.700 -0.568 0.000 0.745 58 E N 2.400 122.502 120.200 -0.163 0.000 2.696 58 E HA -0.087 4.271 4.350 0.013 0.000 0.270 58 E C 1.139 177.722 176.600 -0.028 0.000 0.958 58 E CA 0.984 57.369 56.400 -0.024 0.000 0.964 58 E CB 0.510 30.304 29.700 0.157 0.000 0.948 58 E HN 0.510 nan 8.360 nan 0.000 0.472 59 G N 2.991 111.812 108.800 0.035 0.000 2.744 59 G HA2 -0.145 3.823 3.960 0.013 0.000 0.257 59 G HA3 -0.145 3.823 3.960 0.013 0.000 0.257 59 G C -0.333 174.594 174.900 0.045 0.000 1.244 59 G CA -0.046 45.097 45.100 0.071 0.000 0.916 59 G HN 0.750 nan 8.290 nan 0.000 0.564 60 D N -1.071 119.378 120.400 0.081 0.000 4.368 60 D HA -0.154 4.494 4.640 0.013 0.000 0.202 60 D C 1.493 177.745 176.300 -0.080 0.000 1.209 60 D CA 0.094 54.056 54.000 -0.063 0.000 0.766 60 D CB 0.088 40.923 40.800 0.059 0.000 1.226 60 D HN 0.251 nan 8.370 nan 0.000 0.663 61 I N 3.508 124.000 120.570 -0.129 0.000 2.248 61 I HA -0.308 3.870 4.170 0.013 0.000 0.248 61 I C 2.071 178.152 176.117 -0.059 0.000 1.107 61 I CA 1.744 62.995 61.300 -0.081 0.000 1.373 61 I CB -0.407 37.524 38.000 -0.114 0.000 1.055 61 I HN 0.642 nan 8.210 nan 0.000 0.418 62 T N -0.401 114.108 114.554 -0.075 0.000 2.802 62 T HA -0.248 4.110 4.350 0.013 0.000 0.269 62 T C 1.652 176.345 174.700 -0.011 0.000 1.062 62 T CA 1.509 63.587 62.100 -0.037 0.000 1.133 62 T CB -0.237 68.609 68.868 -0.037 0.000 0.852 62 T HN 0.329 nan 8.240 nan 0.000 0.485 63 Q N -0.125 119.673 119.800 -0.004 0.000 2.281 63 Q HA 0.291 4.639 4.340 0.013 0.000 0.215 63 Q C 0.282 176.284 176.000 0.003 0.000 0.867 63 Q CA -0.051 55.757 55.803 0.009 0.000 0.940 63 Q CB 0.349 29.103 28.738 0.026 0.000 1.111 63 Q HN 0.390 nan 8.270 nan 0.000 0.513 64 V N 2.110 122.024 119.914 -0.000 0.000 2.637 64 V HA 0.125 4.253 4.120 0.013 0.000 0.296 64 V C 0.483 176.566 176.094 -0.019 0.000 1.046 64 V CA -0.778 61.524 62.300 0.002 0.000 1.066 64 V CB 0.638 32.482 31.823 0.035 0.000 0.968 64 V HN 0.150 nan 8.190 nan 0.000 0.483 65 N N 3.493 122.174 118.700 -0.031 0.000 2.458 65 N HA 0.085 4.833 4.740 0.013 0.000 0.270 65 N C 1.233 176.708 175.510 -0.059 0.000 1.102 65 N CA -0.431 52.594 53.050 -0.043 0.000 0.967 65 N CB 1.189 39.649 38.487 -0.044 0.000 1.078 65 N HN 0.771 nan 8.380 nan 0.000 0.471 66 E N 2.485 122.653 120.200 -0.053 0.000 2.268 66 E HA -0.161 4.197 4.350 0.013 0.000 0.195 66 E C 0.915 177.482 176.600 -0.056 0.000 0.995 66 E CA 1.253 57.620 56.400 -0.054 0.000 0.836 66 E CB -0.815 28.855 29.700 -0.049 0.000 0.763 66 E HN 0.560 nan 8.360 nan 0.000 0.491 67 K N 1.059 121.425 120.400 -0.056 0.000 2.551 67 K HA 0.151 4.479 4.320 0.013 0.000 0.192 67 K C 1.707 178.262 176.600 -0.075 0.000 1.027 67 K CA 1.030 57.284 56.287 -0.055 0.000 1.059 67 K CB -0.718 31.755 32.500 -0.046 0.000 0.831 67 K HN 0.269 nan 8.250 nan 0.000 0.508 68 T N -0.059 114.432 114.554 -0.104 0.000 2.978 68 T HA 0.270 4.628 4.350 0.013 0.000 0.248 68 T C 0.540 175.092 174.700 -0.246 0.000 1.018 68 T CA -0.376 61.632 62.100 -0.154 0.000 1.026 68 T CB -0.111 68.662 68.868 -0.158 0.000 1.032 68 T HN 0.365 nan 8.240 nan 0.000 0.485 69 I N 3.471 123.897 120.570 -0.239 0.000 2.775 69 I HA 0.105 4.283 4.170 0.013 0.000 0.290 69 I C -2.056 173.971 176.117 -0.150 0.000 1.203 69 I CA -1.692 59.427 61.300 -0.302 0.000 1.433 69 I CB 0.314 38.256 38.000 -0.098 0.000 1.354 69 I HN 0.036 nan 8.210 nan 0.000 0.579 70 P HA 0.080 nan 4.420 nan 0.000 0.274 70 P C -1.267 176.111 177.300 0.129 0.000 1.264 70 P CA -0.315 62.764 63.100 -0.034 0.000 0.795 70 P CB 0.403 32.072 31.700 -0.051 0.000 1.064 71 D N -0.841 119.594 120.400 0.058 0.000 2.256 71 D HA 0.373 5.021 4.640 0.013 0.000 0.250 71 D C -0.043 176.305 176.300 0.080 0.000 1.093 71 D CA 0.372 54.372 54.000 -0.000 0.000 0.882 71 D CB 0.019 40.795 40.800 -0.039 0.000 1.185 71 D HN 0.517 nan 8.370 nan 0.000 0.437 72 H N -1.907 117.161 119.070 -0.004 0.000 2.990 72 H HA 0.544 5.101 4.556 0.003 0.000 0.343 72 H C -0.887 174.464 175.328 0.039 0.000 1.270 72 H CA -0.931 55.130 56.048 0.021 0.000 1.118 72 H CB 1.109 30.888 29.762 0.028 0.000 1.861 72 H HN 0.009 nan 8.280 nan 0.000 0.544 73 D N 0.114 120.607 120.400 0.154 0.000 2.441 73 D HA 0.243 4.891 4.640 0.013 0.000 0.210 73 D C -0.355 176.024 176.300 0.131 0.000 1.102 73 D CA 0.371 54.426 54.000 0.092 0.000 0.840 73 D CB 1.016 41.865 40.800 0.081 0.000 0.990 73 D HN 0.360 nan 8.370 nan 0.000 0.505 74 I N 0.864 121.579 120.570 0.242 0.000 2.680 74 I HA 0.227 4.405 4.170 0.013 0.000 0.291 74 I C -1.406 174.842 176.117 0.219 0.000 1.244 74 I CA -0.659 60.748 61.300 0.179 0.000 1.042 74 I CB 3.145 41.203 38.000 0.097 0.000 1.277 74 I HN -0.219 nan 8.210 nan 0.000 0.423 75 L N 6.092 127.370 121.223 0.091 0.000 2.316 75 L HA 0.674 5.022 4.340 0.013 0.000 0.280 75 L C -1.241 175.523 176.870 -0.176 0.000 1.006 75 L CA -0.125 54.680 54.840 -0.058 0.000 0.836 75 L CB 0.609 42.651 42.059 -0.030 0.000 1.221 75 L HN 0.732 nan 8.230 nan 0.000 0.418 76 C N 4.935 124.052 119.300 -0.305 0.000 2.281 76 C HA 0.877 5.345 4.460 0.013 0.000 0.325 76 C C 0.424 175.073 174.990 -0.569 0.000 1.282 76 C CA -0.604 57.955 59.018 -0.766 0.000 1.640 76 C CB 0.123 27.086 27.740 -1.294 0.000 2.288 76 C HN 0.884 nan 8.230 nan 0.000 0.507 77 A N 2.184 124.785 122.820 -0.365 0.000 2.476 77 A HA 0.711 5.039 4.320 0.013 0.000 0.280 77 A C -0.077 177.778 177.584 0.452 0.000 1.081 77 A CA -0.150 51.994 52.037 0.178 0.000 0.753 77 A CB 0.539 19.643 19.000 0.173 0.000 1.248 77 A HN 1.132 nan 8.150 nan 0.000 0.424 78 G N 2.740 111.868 108.800 0.547 0.000 3.288 78 G HA2 0.527 4.495 3.960 0.013 0.000 0.337 78 G HA3 0.527 4.495 3.960 0.013 0.000 0.337 78 G C 0.017 174.992 174.900 0.124 0.000 1.142 78 G CA -0.494 44.733 45.100 0.211 0.000 1.304 78 G HN 0.728 nan 8.290 nan 0.000 0.475 101 F N 1.041 120.839 119.950 -0.252 0.000 2.192 101 F HA -0.184 4.351 4.527 0.014 0.000 0.301 101 F C 1.722 177.444 175.800 -0.131 0.000 1.079 101 F CA 2.121 59.877 58.000 -0.406 0.000 1.303 101 F CB -0.463 38.153 39.000 -0.641 0.000 1.024 101 F HN 0.150 nan 8.300 nan 0.000 0.494 102 F N 0.727 120.593 119.950 -0.141 0.000 2.529 102 F HA -0.222 4.312 4.527 0.012 0.000 0.297 102 F C 1.665 177.302 175.800 -0.272 0.000 1.114 102 F CA 0.600 58.462 58.000 -0.230 0.000 1.467 102 F CB -0.373 38.603 39.000 -0.039 0.000 1.096 102 F HN 0.101 nan 8.300 nan 0.000 0.586 103 D N 0.532 120.887 120.400 -0.075 0.000 2.137 103 D HA -0.078 4.570 4.640 0.013 0.000 0.202 103 D C 2.188 178.344 176.300 -0.241 0.000 0.970 103 D CA 0.793 54.723 54.000 -0.116 0.000 0.837 103 D CB -0.085 40.662 40.800 -0.088 0.000 0.981 103 D HN 0.148 nan 8.370 nan 0.000 0.475 104 I N 1.233 121.572 120.570 -0.386 0.000 2.052 104 I HA -0.356 3.822 4.170 0.013 0.000 0.235 104 I C 2.450 178.336 176.117 -0.385 0.000 1.046 104 I CA 1.445 62.484 61.300 -0.435 0.000 1.308 104 I CB -0.400 37.265 38.000 -0.559 0.000 1.031 104 I HN -0.020 nan 8.210 nan 0.000 0.395 105 A N 0.850 123.344 122.820 -0.543 0.000 1.869 105 A HA -0.356 3.972 4.320 0.013 0.000 0.218 105 A C 2.336 179.807 177.584 -0.189 0.000 1.203 105 A CA 2.701 54.539 52.037 -0.330 0.000 0.638 105 A CB -1.044 17.785 19.000 -0.285 0.000 0.831 105 A HN 0.508 nan 8.150 nan 0.000 0.450 106 R N -0.107 120.291 120.500 -0.171 0.000 2.191 106 R HA -0.246 4.102 4.340 0.013 0.000 0.248 106 R C 1.874 178.116 176.300 -0.097 0.000 1.127 106 R CA 2.708 58.739 56.100 -0.114 0.000 0.943 106 R CB -0.736 29.506 30.300 -0.096 0.000 0.891 106 R HN 0.530 nan 8.270 nan 0.000 0.439 107 I N 0.086 120.588 120.570 -0.114 0.000 2.193 107 I HA -0.180 3.998 4.170 0.013 0.000 0.240 107 I C 2.288 178.378 176.117 -0.045 0.000 1.084 107 I CA 0.864 62.121 61.300 -0.071 0.000 1.365 107 I CB -0.266 37.687 38.000 -0.079 0.000 1.064 107 I HN 0.024 nan 8.210 nan 0.000 0.410 108 V N 1.898 121.758 119.914 -0.090 0.000 3.140 108 V HA -0.221 3.907 4.120 0.013 0.000 0.269 108 V C 2.505 178.589 176.094 -0.016 0.000 1.149 108 V CA 1.844 64.092 62.300 -0.087 0.000 1.162 108 V CB -1.125 30.567 31.823 -0.218 0.000 0.756 108 V HN 0.507 nan 8.190 nan 0.000 0.523 109 R N 0.040 120.530 120.500 -0.016 0.000 2.175 109 R HA -0.006 4.342 4.340 0.013 0.000 0.202 109 R C 2.001 178.309 176.300 0.014 0.000 1.018 109 R CA 1.159 57.274 56.100 0.025 0.000 1.029 109 R CB 0.050 30.346 30.300 -0.006 0.000 0.959 109 R HN 0.464 nan 8.270 nan 0.000 0.480 110 E N 0.961 121.156 120.200 -0.009 0.000 2.060 110 E HA 0.003 4.361 4.350 0.013 0.000 0.189 110 E C 1.232 177.822 176.600 -0.018 0.000 0.974 110 E CA 0.974 57.364 56.400 -0.016 0.000 0.808 110 E CB 0.366 30.050 29.700 -0.027 0.000 0.768 110 E HN 0.020 nan 8.360 nan 0.000 0.453 111 K N 0.949 121.340 120.400 -0.015 0.000 2.387 111 K HA 0.076 4.404 4.320 0.013 0.000 0.198 111 K C -0.423 176.113 176.600 -0.107 0.000 1.022 111 K CA -0.052 56.196 56.287 -0.064 0.000 1.128 111 K CB 0.431 32.922 32.500 -0.015 0.000 0.853 111 K HN 0.039 nan 8.250 nan 0.000 0.523 112 K N 2.366 122.769 120.400 0.005 0.000 4.637 112 K HA -0.175 4.153 4.320 0.013 0.000 0.266 112 K C -2.270 174.372 176.600 0.070 0.000 0.693 112 K CA 0.452 56.812 56.287 0.122 0.000 0.637 112 K CB -1.217 31.345 32.500 0.103 0.000 2.120 112 K HN 0.292 nan 8.250 nan 0.000 0.385 113 P HA 0.010 nan 4.420 nan 0.000 0.274 113 P C 0.802 178.186 177.300 0.139 0.000 1.264 113 P CA -0.215 62.857 63.100 -0.048 0.000 0.795 113 P CB 0.765 32.442 31.700 -0.040 0.000 1.064 114 K N -0.683 119.770 120.400 0.089 0.000 1.991 114 K HA 0.041 4.369 4.320 0.013 0.000 0.207 114 K C 0.336 177.046 176.600 0.183 0.000 1.045 114 K CA 1.183 57.542 56.287 0.120 0.000 0.937 114 K CB -0.291 32.257 32.500 0.079 0.000 0.720 114 K HN 0.183 nan 8.250 nan 0.000 0.438 115 V N 1.088 121.044 119.914 0.070 0.000 2.555 115 V HA 0.266 4.394 4.120 0.013 0.000 0.302 115 V C -0.815 175.205 176.094 -0.123 0.000 1.038 115 V CA -0.864 61.357 62.300 -0.131 0.000 0.887 115 V CB 1.983 33.616 31.823 -0.318 0.000 0.991 115 V HN -0.144 nan 8.190 nan 0.000 0.434 116 V N 5.332 125.118 119.914 -0.213 0.000 2.284 116 V HA 0.357 4.485 4.120 0.013 0.000 0.274 116 V C -0.614 175.405 176.094 -0.124 0.000 1.023 116 V CA -0.441 61.763 62.300 -0.160 0.000 0.808 116 V CB 1.115 32.793 31.823 -0.241 0.000 1.035 116 V HN 0.673 nan 8.190 nan 0.000 0.445 117 F N 6.571 126.345 119.950 -0.293 0.000 2.421 117 F HA 0.680 5.211 4.527 0.007 0.000 0.358 117 F C -0.012 175.632 175.800 -0.261 0.000 1.115 117 F CA -0.756 57.066 58.000 -0.297 0.000 1.160 117 F CB 1.039 39.838 39.000 -0.335 0.000 1.123 117 F HN 0.391 nan 8.300 nan 0.000 0.508 118 M N 3.864 123.643 119.600 0.298 0.000 2.775 118 M HA 0.461 4.949 4.480 0.013 0.000 0.296 118 M C -1.094 175.304 176.300 0.164 0.000 1.248 118 M CA -0.632 54.743 55.300 0.126 0.000 0.800 118 M CB 2.579 35.308 32.600 0.216 0.000 1.765 118 M HN 0.510 nan 8.290 nan 0.000 0.472 119 E N 1.362 121.544 120.200 -0.030 0.000 2.537 119 E HA 0.303 4.661 4.350 0.013 0.000 0.301 119 E C -2.330 173.998 176.600 -0.453 0.000 0.990 119 E CA -0.309 55.976 56.400 -0.191 0.000 0.828 119 E CB 1.593 31.267 29.700 -0.044 0.000 1.243 119 E HN 0.779 nan 8.360 nan 0.000 0.414 120 N N 1.156 119.517 118.700 -0.565 0.000 3.387 120 N HA 0.423 5.171 4.740 0.013 0.000 0.322 120 N C -0.867 174.455 175.510 -0.313 0.000 1.588 120 N CA -0.310 52.421 53.050 -0.532 0.000 0.778 120 N CB 1.612 39.593 38.487 -0.843 0.000 1.883 120 N HN 0.244 nan 8.380 nan 0.000 0.628 121 V N 2.383 122.218 119.914 -0.131 0.000 2.811 121 V HA 0.053 4.181 4.120 0.013 0.000 0.302 121 V C 2.037 178.147 176.094 0.025 0.000 1.063 121 V CA 0.024 62.307 62.300 -0.029 0.000 1.088 121 V CB 1.070 32.920 31.823 0.045 0.000 0.982 121 V HN 0.763 nan 8.190 nan 0.000 0.485 122 K N 4.069 124.474 120.400 0.009 0.000 2.013 122 K HA -0.313 4.015 4.320 0.013 0.000 0.225 122 K C 1.395 178.048 176.600 0.087 0.000 1.056 122 K CA 2.953 59.260 56.287 0.034 0.000 0.971 122 K CB -0.390 32.129 32.500 0.033 0.000 0.731 122 K HN 0.797 nan 8.250 nan 0.000 0.450 123 N N -0.089 118.663 118.700 0.085 0.000 2.651 123 N HA -0.133 4.615 4.740 0.013 0.000 0.193 123 N C 1.282 176.880 175.510 0.145 0.000 1.149 123 N CA 0.614 53.717 53.050 0.089 0.000 0.933 123 N CB -0.260 38.252 38.487 0.041 0.000 0.974 123 N HN 0.253 nan 8.380 nan 0.000 0.448 124 F N 1.610 121.582 119.950 0.037 0.000 2.161 124 F HA -0.228 4.308 4.527 0.015 0.000 0.300 124 F C 2.272 178.109 175.800 0.062 0.000 1.089 124 F CA 1.157 59.186 58.000 0.049 0.000 1.282 124 F CB -0.085 38.907 39.000 -0.014 0.000 1.010 124 F HN 0.081 nan 8.300 nan 0.000 0.485 125 A N -0.154 122.848 122.820 0.302 0.000 1.858 125 A HA -0.207 4.121 4.320 0.013 0.000 0.216 125 A C 2.334 179.978 177.584 0.100 0.000 1.190 125 A CA 2.295 54.462 52.037 0.218 0.000 0.617 125 A CB -1.357 17.753 19.000 0.184 0.000 0.827 125 A HN 0.500 nan 8.150 nan 0.000 0.443 126 S N -0.789 114.963 115.700 0.086 0.000 2.345 126 S HA -0.135 4.343 4.470 0.013 0.000 0.220 126 S C 1.109 175.747 174.600 0.064 0.000 1.031 126 S CA 0.557 58.792 58.200 0.058 0.000 0.996 126 S CB -1.044 62.184 63.200 0.047 0.000 0.882 126 S HN 0.685 nan 8.310 nan 0.000 0.445 127 H N 3.528 122.552 119.070 -0.078 0.000 3.163 127 H HA -0.130 4.434 4.556 0.014 0.000 0.288 127 H C 0.554 175.811 175.328 -0.119 0.000 0.910 127 H CA 1.393 57.370 56.048 -0.118 0.000 1.364 127 H CB -0.739 28.896 29.762 -0.210 0.000 1.222 127 H HN 0.545 nan 8.280 nan 0.000 0.570 128 D N 3.410 124.109 120.400 0.498 0.000 2.751 128 D HA -0.274 4.374 4.640 0.013 0.000 0.233 128 D C -0.057 176.284 176.300 0.069 0.000 1.149 128 D CA 1.271 55.411 54.000 0.234 0.000 0.682 128 D CB -0.962 39.919 40.800 0.135 0.000 1.068 128 D HN 0.834 nan 8.370 nan 0.000 0.429 129 N N -1.340 117.392 118.700 0.054 0.000 2.725 129 N HA -0.226 4.522 4.740 0.013 0.000 0.249 129 N C 1.063 176.578 175.510 0.009 0.000 1.103 129 N CA 2.468 55.533 53.050 0.024 0.000 0.707 129 N CB -1.448 37.049 38.487 0.017 0.000 1.043 129 N HN 0.901 nan 8.380 nan 0.000 0.553 130 G N -2.128 106.670 108.800 -0.003 0.000 2.179 130 G HA2 -0.340 3.628 3.960 0.013 0.000 0.220 130 G HA3 -0.340 3.628 3.960 0.013 0.000 0.220 130 G C 0.959 175.816 174.900 -0.070 0.000 0.990 130 G CA 0.464 45.548 45.100 -0.027 0.000 0.646 130 G HN 0.449 nan 8.290 nan 0.000 0.517 131 N N 0.820 119.467 118.700 -0.088 0.000 2.006 131 N HA -0.044 4.704 4.740 0.013 0.000 0.196 131 N C 2.757 178.148 175.510 -0.198 0.000 1.070 131 N CA 3.509 56.488 53.050 -0.118 0.000 0.859 131 N CB -1.140 37.277 38.487 -0.117 0.000 1.060 131 N HN 0.813 nan 8.380 nan 0.000 0.424 132 T N 1.370 115.708 114.554 -0.359 0.000 2.656 132 T HA -0.252 4.106 4.350 0.013 0.000 0.262 132 T C 1.885 176.378 174.700 -0.345 0.000 1.070 132 T CA 2.239 64.022 62.100 -0.530 0.000 1.160 132 T CB -0.766 67.513 68.868 -0.982 0.000 0.855 132 T HN 0.122 nan 8.240 nan 0.000 0.456 133 L N 1.391 122.476 121.223 -0.229 0.000 2.044 133 L HA 0.190 4.538 4.340 0.013 0.000 0.205 133 L C 3.202 180.013 176.870 -0.099 0.000 1.075 133 L CA 2.496 57.329 54.840 -0.012 0.000 0.747 133 L CB -1.052 41.055 42.059 0.080 0.000 0.903 133 L HN 0.581 nan 8.230 nan 0.000 0.435 134 E N -0.955 119.186 120.200 -0.099 0.000 2.097 134 E HA -0.185 4.173 4.350 0.013 0.000 0.196 134 E C 2.087 178.641 176.600 -0.077 0.000 1.000 134 E CA 2.021 58.367 56.400 -0.091 0.000 0.804 134 E CB -1.349 28.318 29.700 -0.055 0.000 0.740 134 E HN 0.370 nan 8.360 nan 0.000 0.454 135 V N 0.558 120.432 119.914 -0.067 0.000 2.220 135 V HA -0.259 3.869 4.120 0.013 0.000 0.242 135 V C 2.491 178.592 176.094 0.012 0.000 1.041 135 V CA 1.763 64.059 62.300 -0.005 0.000 0.990 135 V CB -0.849 30.955 31.823 -0.032 0.000 0.634 135 V HN 0.491 nan 8.190 nan 0.000 0.452 136 V N 0.504 120.364 119.914 -0.089 0.000 2.230 136 V HA -0.456 3.672 4.120 0.013 0.000 0.256 136 V C 2.546 178.662 176.094 0.037 0.000 1.064 136 V CA 3.154 65.378 62.300 -0.127 0.000 1.050 136 V CB -0.814 30.873 31.823 -0.227 0.000 0.666 136 V HN 0.798 nan 8.190 nan 0.000 0.457 137 K N 0.511 120.749 120.400 -0.270 0.000 2.001 137 K HA -0.299 4.029 4.320 0.013 0.000 0.223 137 K C 1.676 178.191 176.600 -0.141 0.000 1.055 137 K CA 2.802 58.679 56.287 -0.684 0.000 0.965 137 K CB -0.697 31.184 32.500 -1.031 0.000 0.730 137 K HN 0.493 nan 8.250 nan 0.000 0.449 138 N N -0.363 118.288 118.700 -0.083 0.000 2.272 138 N HA -0.099 4.649 4.740 0.013 0.000 0.185 138 N C 1.226 176.808 175.510 0.120 0.000 1.014 138 N CA 1.713 54.780 53.050 0.029 0.000 0.870 138 N CB -0.442 38.057 38.487 0.021 0.000 0.975 138 N HN 0.458 nan 8.380 nan 0.000 0.433 139 T N -0.267 114.400 114.554 0.189 0.000 3.072 139 T HA 0.017 4.375 4.350 0.013 0.000 0.266 139 T C 1.473 176.341 174.700 0.280 0.000 1.127 139 T CA 0.643 62.914 62.100 0.285 0.000 1.107 139 T CB 0.045 69.228 68.868 0.525 0.000 0.910 139 T HN 0.090 nan 8.240 nan 0.000 0.513 140 M N 1.524 121.296 119.600 0.286 0.000 2.429 140 M HA 0.238 4.726 4.480 0.013 0.000 0.265 140 M C 1.674 178.178 176.300 0.340 0.000 1.120 140 M CA 0.715 56.212 55.300 0.330 0.000 1.173 140 M CB -1.023 31.842 32.600 0.441 0.000 1.343 140 M HN 0.078 nan 8.290 nan 0.000 0.464 141 N N 0.315 119.165 118.700 0.251 0.000 2.135 141 N HA -0.152 4.596 4.740 0.013 0.000 0.186 141 N C 1.470 177.074 175.510 0.157 0.000 1.027 141 N CA 1.163 54.332 53.050 0.199 0.000 0.849 141 N CB -0.483 38.087 38.487 0.138 0.000 1.002 141 N HN 0.458 nan 8.380 nan 0.000 0.425 142 E N 0.208 120.488 120.200 0.133 0.000 2.455 142 E HA -0.088 4.270 4.350 0.013 0.000 0.202 142 E C 1.015 177.688 176.600 0.120 0.000 1.045 142 E CA 0.437 56.898 56.400 0.101 0.000 0.872 142 E CB 0.008 29.759 29.700 0.085 0.000 0.792 142 E HN 0.344 nan 8.360 nan 0.000 0.542 143 L N 0.039 121.374 121.223 0.187 0.000 2.693 143 L HA 0.088 4.436 4.340 0.013 0.000 0.235 143 L C -0.254 176.805 176.870 0.315 0.000 1.127 143 L CA 0.288 55.275 54.840 0.245 0.000 0.914 143 L CB 0.356 42.579 42.059 0.273 0.000 1.193 143 L HN 0.103 nan 8.230 nan 0.000 0.502 144 D N -0.349 120.183 120.400 0.219 0.000 2.897 144 D HA -0.234 4.414 4.640 0.013 0.000 0.250 144 D C -1.245 174.985 176.300 -0.117 0.000 1.086 144 D CA 0.577 54.608 54.000 0.051 0.000 0.799 144 D CB -0.888 39.868 40.800 -0.073 0.000 1.043 144 D HN 0.189 nan 8.370 nan 0.000 0.427 145 Y N -0.351 120.034 120.300 0.142 0.000 2.513 145 Y HA 0.403 4.956 4.550 0.006 0.000 0.340 145 Y C 0.419 176.459 175.900 0.233 0.000 1.055 145 Y CA -0.623 57.583 58.100 0.177 0.000 1.020 145 Y CB 1.663 40.224 38.460 0.168 0.000 1.301 145 Y HN 0.079 nan 8.280 nan 0.000 0.453 146 S N 1.882 117.831 115.700 0.414 0.000 2.585 146 S HA 0.504 4.982 4.470 0.013 0.000 0.273 146 S C -0.918 173.978 174.600 0.493 0.000 1.339 146 S CA -0.387 58.056 58.200 0.405 0.000 1.028 146 S CB 0.678 64.197 63.200 0.532 0.000 0.906 146 S HN 0.516 nan 8.310 nan 0.000 0.528 147 F N 2.525 122.590 119.950 0.192 0.000 2.477 147 F HA 0.463 4.998 4.527 0.014 0.000 0.335 147 F C -0.226 175.638 175.800 0.106 0.000 1.130 147 F CA -0.540 57.591 58.000 0.217 0.000 0.948 147 F CB 1.248 40.349 39.000 0.169 0.000 1.154 147 F HN 0.724 nan 8.300 nan 0.000 0.439 148 H N 5.099 124.024 119.070 -0.242 0.000 2.609 148 H HA 0.769 5.334 4.556 0.015 0.000 0.344 148 H C -1.021 174.327 175.328 0.032 0.000 1.040 148 H CA -1.094 55.000 56.048 0.077 0.000 1.216 148 H CB 1.755 31.607 29.762 0.150 0.000 1.529 148 H HN 0.749 nan 8.280 nan 0.000 0.519 149 A N 3.236 126.321 122.820 0.441 0.000 2.475 149 A HA 0.692 5.020 4.320 0.013 0.000 0.301 149 A C -0.807 176.929 177.584 0.254 0.000 1.059 149 A CA -0.750 51.519 52.037 0.387 0.000 0.710 149 A CB 2.576 21.843 19.000 0.444 0.000 1.288 149 A HN 0.748 nan 8.150 nan 0.000 0.408 150 K N 0.761 121.132 120.400 -0.048 0.000 2.639 150 K HA 0.503 4.831 4.320 0.013 0.000 0.279 150 K C -2.177 174.333 176.600 -0.150 0.000 0.976 150 K CA -0.559 55.543 56.287 -0.308 0.000 0.861 150 K CB 1.644 33.529 32.500 -1.026 0.000 1.436 150 K HN 0.580 nan 8.250 nan 0.000 0.400 151 V N 4.165 124.051 119.914 -0.046 0.000 2.435 151 V HA 0.558 4.686 4.120 0.013 0.000 0.290 151 V C -0.743 175.424 176.094 0.121 0.000 1.030 151 V CA -0.708 61.638 62.300 0.077 0.000 0.881 151 V CB 1.115 32.967 31.823 0.048 0.000 0.983 151 V HN 0.577 nan 8.190 nan 0.000 0.445 152 L N 4.101 125.516 121.223 0.321 0.000 2.386 152 L HA 0.527 4.875 4.340 0.013 0.000 0.271 152 L C 0.036 177.071 176.870 0.276 0.000 0.993 152 L CA -0.300 54.705 54.840 0.275 0.000 0.819 152 L CB 1.806 44.020 42.059 0.257 0.000 1.294 152 L HN 0.526 nan 8.230 nan 0.000 0.414 153 N N 1.273 120.054 118.700 0.136 0.000 2.414 153 N HA 0.230 4.978 4.740 0.013 0.000 0.256 153 N C 0.916 176.470 175.510 0.073 0.000 1.029 153 N CA 0.210 53.304 53.050 0.073 0.000 0.948 153 N CB 1.961 40.437 38.487 -0.018 0.000 1.102 153 N HN 0.890 nan 8.380 nan 0.000 0.496 154 A N 4.138 127.030 122.820 0.119 0.000 1.954 154 A HA -0.257 4.071 4.320 0.013 0.000 0.222 154 A C 2.091 179.668 177.584 -0.012 0.000 1.199 154 A CA 1.797 53.903 52.037 0.115 0.000 0.657 154 A CB -0.746 18.299 19.000 0.075 0.000 0.823 154 A HN 0.818 nan 8.150 nan 0.000 0.463 155 L N -1.141 120.027 121.223 -0.092 0.000 2.129 155 L HA -0.176 4.172 4.340 0.013 0.000 0.212 155 L C 1.331 177.992 176.870 -0.348 0.000 1.087 155 L CA 2.695 57.420 54.840 -0.192 0.000 0.757 155 L CB -0.779 41.184 42.059 -0.160 0.000 0.896 155 L HN 0.234 nan 8.230 nan 0.000 0.434 156 D N -1.074 119.063 120.400 -0.439 0.000 2.378 156 D HA -0.072 4.576 4.640 0.013 0.000 0.227 156 D C -0.252 175.146 176.300 -1.503 0.000 1.012 156 D CA 0.894 54.383 54.000 -0.852 0.000 0.905 156 D CB -0.027 40.243 40.800 -0.883 0.000 0.895 156 D HN 0.602 nan 8.370 nan 0.000 0.532 157 Y N -1.155 118.748 120.300 -0.662 0.000 2.477 157 Y HA 0.329 4.889 4.550 0.016 0.000 0.340 157 Y C 1.306 176.996 175.900 -0.350 0.000 0.987 157 Y CA -0.671 56.894 58.100 -0.891 0.000 1.127 157 Y CB 1.249 39.654 38.460 -0.092 0.000 1.139 157 Y HN -0.096 nan 8.280 nan 0.000 0.637 158 G N 0.999 109.582 108.800 -0.361 0.000 2.187 158 G HA2 -0.283 3.685 3.960 0.013 0.000 0.261 158 G HA3 -0.283 3.685 3.960 0.013 0.000 0.261 158 G C -0.169 174.716 174.900 -0.026 0.000 1.000 158 G CA 0.215 45.354 45.100 0.065 0.000 0.718 158 G HN 0.348 nan 8.290 nan 0.000 0.519 159 I N 1.253 121.765 120.570 -0.097 0.000 2.378 159 I HA 0.344 4.522 4.170 0.013 0.000 0.291 159 I C -2.266 173.757 176.117 -0.156 0.000 0.992 159 I CA -3.090 58.161 61.300 -0.083 0.000 1.154 159 I CB 1.811 39.803 38.000 -0.013 0.000 1.315 159 I HN -0.163 nan 8.210 nan 0.000 0.448 160 P HA 0.305 nan 4.420 nan 0.000 0.241 160 P C -0.843 176.386 177.300 -0.118 0.000 1.780 160 P CA -0.212 62.771 63.100 -0.195 0.000 1.111 160 P CB 0.412 31.983 31.700 -0.215 0.000 1.852 161 Q N 1.238 120.979 119.800 -0.099 0.000 2.541 161 Q HA 0.182 4.530 4.340 0.013 0.000 0.259 161 Q C -1.150 174.816 176.000 -0.057 0.000 0.974 161 Q CA -0.698 55.063 55.803 -0.070 0.000 0.955 161 Q CB 1.648 30.354 28.738 -0.053 0.000 1.517 161 Q HN 0.025 nan 8.270 nan 0.000 0.412 162 K N 3.723 124.086 120.400 -0.061 0.000 2.243 162 K HA 0.193 4.521 4.320 0.013 0.000 0.232 162 K C -0.710 175.876 176.600 -0.023 0.000 1.237 162 K CA 0.057 56.315 56.287 -0.049 0.000 1.161 162 K CB 0.215 32.673 32.500 -0.070 0.000 1.505 162 K HN 0.409 nan 8.250 nan 0.000 0.271 163 R N 1.932 122.430 120.500 -0.003 0.000 2.445 163 R HA 0.195 4.543 4.340 0.013 0.000 0.308 163 R C -1.124 175.202 176.300 0.044 0.000 0.961 163 R CA -0.459 55.653 56.100 0.021 0.000 0.862 163 R CB 1.356 31.676 30.300 0.034 0.000 1.144 163 R HN 0.390 nan 8.270 nan 0.000 0.447 164 E N 3.135 123.356 120.200 0.035 0.000 2.267 164 E HA 0.257 4.615 4.350 0.013 0.000 0.248 164 E C -0.954 175.644 176.600 -0.004 0.000 0.899 164 E CA -0.643 55.782 56.400 0.041 0.000 0.764 164 E CB 0.856 30.576 29.700 0.032 0.000 1.227 164 E HN 0.200 nan 8.360 nan 0.000 0.421 165 R N 2.323 122.796 120.500 -0.044 0.000 2.832 165 R HA 0.527 4.875 4.340 0.013 0.000 0.271 165 R C -0.397 175.598 176.300 -0.509 0.000 0.996 165 R CA -0.900 55.032 56.100 -0.281 0.000 0.977 165 R CB 1.636 31.703 30.300 -0.388 0.000 1.168 165 R HN 0.572 nan 8.270 nan 0.000 0.482 166 I N 1.516 121.766 120.570 -0.533 0.000 2.428 166 I HA 0.304 4.482 4.170 0.013 0.000 0.296 166 I C -1.038 174.692 176.117 -0.645 0.000 0.985 166 I CA -0.701 60.352 61.300 -0.412 0.000 1.260 166 I CB 0.703 38.586 38.000 -0.195 0.000 1.389 166 I HN 0.431 nan 8.210 nan 0.000 0.484 167 Y N 6.753 127.100 120.300 0.077 0.000 2.332 167 Y HA 0.458 5.015 4.550 0.012 0.000 0.326 167 Y C -0.484 175.597 175.900 0.302 0.000 0.978 167 Y CA -0.738 57.518 58.100 0.259 0.000 1.205 167 Y CB 1.510 40.229 38.460 0.433 0.000 1.131 167 Y HN 0.368 nan 8.280 nan 0.000 0.462 168 M N 5.427 125.185 119.600 0.265 0.000 2.066 168 M HA 0.437 4.925 4.480 0.013 0.000 0.340 168 M C -1.267 174.989 176.300 -0.074 0.000 1.053 168 M CA -0.432 54.858 55.300 -0.017 0.000 0.983 168 M CB 0.817 33.302 32.600 -0.192 0.000 1.520 168 M HN 0.383 nan 8.290 nan 0.000 0.428 169 I N 3.193 123.603 120.570 -0.266 0.000 2.312 169 I HA 0.327 4.505 4.170 0.013 0.000 0.290 169 I C -0.469 175.278 176.117 -0.617 0.000 1.008 169 I CA -0.741 60.149 61.300 -0.683 0.000 1.226 169 I CB 0.571 37.775 38.000 -1.327 0.000 1.371 169 I HN 0.661 nan 8.210 nan 0.000 0.468 170 C N 6.747 125.714 119.300 -0.556 0.000 2.379 170 C HA 0.650 5.118 4.460 0.013 0.000 0.323 170 C C -0.128 174.684 174.990 -0.296 0.000 1.262 170 C CA -0.766 58.119 59.018 -0.221 0.000 1.581 170 C CB 0.458 28.177 27.740 -0.035 0.000 2.221 170 C HN 0.528 nan 8.230 nan 0.000 0.497 171 F N 1.449 121.514 119.950 0.191 0.000 2.482 171 F HA 0.503 5.034 4.527 0.007 0.000 0.331 171 F C 0.668 176.561 175.800 0.155 0.000 1.115 171 F CA -0.751 57.334 58.000 0.142 0.000 0.955 171 F CB 1.107 40.114 39.000 0.011 0.000 1.136 171 F HN 0.536 nan 8.300 nan 0.000 0.452 172 R N 3.809 124.413 120.500 0.173 0.000 2.402 172 R HA 0.056 4.404 4.340 0.013 0.000 0.331 172 R C 0.920 177.145 176.300 -0.125 0.000 1.040 172 R CA 0.031 55.884 56.100 -0.411 0.000 0.980 172 R CB -0.108 29.964 30.300 -0.380 0.000 0.967 172 R HN 0.761 nan 8.270 nan 0.000 0.440 173 N N 3.404 122.043 118.700 -0.102 0.000 2.313 173 N HA -0.265 4.483 4.740 0.013 0.000 0.196 173 N C 0.080 175.566 175.510 -0.039 0.000 0.995 173 N CA 1.663 54.701 53.050 -0.021 0.000 0.899 173 N CB -0.043 38.436 38.487 -0.013 0.000 0.977 173 N HN 0.668 nan 8.380 nan 0.000 0.451 174 D N 1.491 121.847 120.400 -0.073 0.000 2.149 174 D HA -0.120 4.527 4.640 0.013 0.000 0.198 174 D C 2.136 178.409 176.300 -0.046 0.000 0.990 174 D CA 0.675 54.640 54.000 -0.058 0.000 0.839 174 D CB -0.499 40.261 40.800 -0.068 0.000 0.948 174 D HN 0.383 nan 8.370 nan 0.000 0.460 175 L N 0.418 121.617 121.223 -0.040 0.000 2.275 175 L HA -0.074 4.274 4.340 0.013 0.000 0.215 175 L C 0.727 177.554 176.870 -0.072 0.000 1.119 175 L CA 0.521 55.332 54.840 -0.050 0.000 0.790 175 L CB -1.081 40.959 42.059 -0.031 0.000 0.919 175 L HN 0.215 nan 8.230 nan 0.000 0.443 176 N N 1.474 120.141 118.700 -0.055 0.000 2.608 176 N HA -0.207 4.541 4.740 0.013 0.000 0.273 176 N C -0.488 174.965 175.510 -0.095 0.000 1.133 176 N CA -0.207 52.813 53.050 -0.049 0.000 0.726 176 N CB -0.412 38.053 38.487 -0.036 0.000 0.890 176 N HN 0.237 nan 8.380 nan 0.000 0.548 177 I N 2.553 123.018 120.570 -0.174 0.000 2.313 177 I HA 0.089 4.267 4.170 0.013 0.000 0.286 177 I C 0.656 176.673 176.117 -0.168 0.000 1.091 177 I CA -0.133 60.977 61.300 -0.318 0.000 1.216 177 I CB 1.341 38.799 38.000 -0.902 0.000 1.434 177 I HN 0.429 nan 8.210 nan 0.000 0.487 178 Q N 3.635 123.402 119.800 -0.055 0.000 2.217 178 Q HA 0.112 4.460 4.340 0.013 0.000 0.226 178 Q C 0.749 176.765 176.000 0.026 0.000 0.875 178 Q CA 0.103 55.920 55.803 0.023 0.000 0.974 178 Q CB -0.046 28.711 28.738 0.031 0.000 1.079 178 Q HN 0.826 nan 8.270 nan 0.000 0.463 179 N N -2.159 116.534 118.700 -0.012 0.000 2.167 179 N HA 0.041 4.789 4.740 0.013 0.000 0.234 179 N C -0.341 175.155 175.510 -0.024 0.000 1.312 179 N CA -0.366 52.672 53.050 -0.020 0.000 0.861 179 N CB 0.204 38.667 38.487 -0.038 0.000 1.217 179 N HN -0.056 nan 8.380 nan 0.000 0.504 180 F N 3.561 123.414 119.950 -0.161 0.000 2.471 180 F HA 0.229 4.767 4.527 0.017 0.000 0.353 180 F C -0.206 175.534 175.800 -0.101 0.000 1.113 180 F CA -0.167 57.733 58.000 -0.167 0.000 1.262 180 F CB 0.853 39.723 39.000 -0.216 0.000 1.146 180 F HN 0.246 nan 8.300 nan 0.000 0.578 181 Q N 5.638 124.793 119.800 -1.076 0.000 2.294 181 Q HA 0.377 4.725 4.340 0.013 0.000 0.264 181 Q C -1.365 174.034 176.000 -1.003 0.000 0.992 181 Q CA -0.775 54.500 55.803 -0.880 0.000 0.747 181 Q CB 1.046 29.581 28.738 -0.339 0.000 1.262 181 Q HN 0.583 nan 8.270 nan 0.000 0.452 182 F N 3.334 122.754 119.950 -0.883 0.000 2.650 182 F HA 0.066 4.603 4.527 0.016 0.000 0.355 182 F C -1.341 174.307 175.800 -0.252 0.000 1.163 182 F CA -0.545 57.208 58.000 -0.411 0.000 1.374 182 F CB 0.137 39.058 39.000 -0.132 0.000 1.065 182 F HN 0.476 nan 8.300 nan 0.000 0.616 183 P HA -0.044 nan 4.420 nan 0.000 0.268 183 P C -0.970 176.381 177.300 0.085 0.000 1.208 183 P CA -0.124 62.921 63.100 -0.092 0.000 0.777 183 P CB 0.531 32.000 31.700 -0.386 0.000 0.875 184 K N 3.340 123.786 120.400 0.077 0.000 2.276 184 K HA 0.296 4.624 4.320 0.013 0.000 0.285 184 K C -2.142 174.613 176.600 0.259 0.000 1.062 184 K CA -1.852 54.510 56.287 0.126 0.000 0.918 184 K CB 0.168 32.687 32.500 0.032 0.000 1.055 184 K HN 0.325 nan 8.250 nan 0.000 0.477 185 P HA -0.072 nan 4.420 nan 0.000 0.267 185 P C -0.992 176.241 177.300 -0.112 0.000 1.201 185 P CA 0.316 63.196 63.100 -0.367 0.000 0.775 185 P CB 0.214 31.690 31.700 -0.374 0.000 0.854 186 F N -1.753 117.988 119.950 -0.349 0.000 2.615 186 F HA 0.439 4.973 4.527 0.012 0.000 0.312 186 F C -0.031 175.663 175.800 -0.177 0.000 1.119 186 F CA -1.598 56.288 58.000 -0.190 0.000 0.979 186 F CB 0.871 39.798 39.000 -0.121 0.000 1.266 186 F HN 0.327 nan 8.300 nan 0.000 0.444 187 E N 3.675 123.889 120.200 0.023 0.000 2.492 187 E HA 0.225 4.583 4.350 0.013 0.000 0.266 187 E C -1.209 175.399 176.600 0.012 0.000 1.047 187 E CA -0.358 56.023 56.400 -0.032 0.000 0.968 187 E CB 1.061 30.776 29.700 0.025 0.000 0.960 187 E HN 0.858 nan 8.360 nan 0.000 0.452 188 L N 1.612 122.774 121.223 -0.102 0.000 2.303 188 L HA 0.592 4.940 4.340 0.013 0.000 0.266 188 L C -0.974 175.825 176.870 -0.119 0.000 1.011 188 L CA -0.809 53.963 54.840 -0.112 0.000 0.818 188 L CB 2.090 43.972 42.059 -0.294 0.000 1.326 188 L HN 0.487 nan 8.230 nan 0.000 0.435 189 N N 1.009 119.655 118.700 -0.089 0.000 2.687 189 N HA 0.346 5.094 4.740 0.013 0.000 0.275 189 N C -1.459 174.042 175.510 -0.014 0.000 1.789 189 N CA -0.267 52.791 53.050 0.012 0.000 0.806 189 N CB 1.388 39.936 38.487 0.103 0.000 1.256 189 N HN 0.761 nan 8.380 nan 0.000 0.500 190 T N 0.642 115.014 114.554 -0.303 0.000 3.798 190 T HA 0.385 4.743 4.350 0.013 0.000 0.339 190 T C -1.147 173.323 174.700 -0.383 0.000 0.967 190 T CA -0.332 61.680 62.100 -0.146 0.000 1.046 190 T CB 0.513 69.323 68.868 -0.095 0.000 1.092 190 T HN -0.046 nan 8.240 nan 0.000 0.465 191 F N 0.995 120.926 119.950 -0.032 0.000 2.594 191 F HA 0.516 5.052 4.527 0.014 0.000 0.335 191 F C 1.807 177.559 175.800 -0.080 0.000 1.058 191 F CA -1.305 56.663 58.000 -0.053 0.000 0.981 191 F CB 0.312 39.285 39.000 -0.045 0.000 1.289 191 F HN 0.301 nan 8.300 nan 0.000 0.490 192 V N 0.571 120.529 119.914 0.074 0.000 2.226 192 V HA -0.426 3.702 4.120 0.013 0.000 0.254 192 V C 2.235 178.294 176.094 -0.059 0.000 1.065 192 V CA 2.739 64.988 62.300 -0.085 0.000 1.039 192 V CB -1.525 30.165 31.823 -0.223 0.000 0.653 192 V HN 0.928 nan 8.190 nan 0.000 0.450 193 K N 0.807 121.198 120.400 -0.015 0.000 2.207 193 K HA -0.322 4.006 4.320 0.013 0.000 0.208 193 K C 1.660 178.257 176.600 -0.005 0.000 1.046 193 K CA 2.491 58.767 56.287 -0.018 0.000 0.929 193 K CB -0.813 31.684 32.500 -0.006 0.000 0.720 193 K HN 0.560 nan 8.250 nan 0.000 0.463 194 D N 0.921 121.338 120.400 0.029 0.000 2.224 194 D HA -0.044 4.604 4.640 0.013 0.000 0.205 194 D C 1.559 177.857 176.300 -0.003 0.000 0.965 194 D CA 1.065 55.081 54.000 0.026 0.000 0.852 194 D CB 0.097 40.933 40.800 0.059 0.000 0.947 194 D HN 0.356 nan 8.370 nan 0.000 0.494 195 L N 0.595 121.800 121.223 -0.029 0.000 2.700 195 L HA 0.244 4.592 4.340 0.013 0.000 0.234 195 L C 0.573 177.414 176.870 -0.047 0.000 1.156 195 L CA -0.159 54.657 54.840 -0.040 0.000 0.946 195 L CB 0.039 42.061 42.059 -0.062 0.000 1.216 195 L HN -0.201 nan 8.230 nan 0.000 0.493 196 L N 1.003 122.197 121.223 -0.048 0.000 2.375 196 L HA 0.324 4.672 4.340 0.013 0.000 0.271 196 L C 0.127 176.979 176.870 -0.029 0.000 1.107 196 L CA -0.429 54.383 54.840 -0.046 0.000 0.806 196 L CB 1.204 43.229 42.059 -0.056 0.000 1.146 196 L HN 0.050 nan 8.230 nan 0.000 0.447 197 L N 3.279 124.482 121.223 -0.032 0.000 2.395 197 L HA 0.253 4.601 4.340 0.013 0.000 0.269 197 L C -1.970 174.875 176.870 -0.041 0.000 1.133 197 L CA -1.901 52.914 54.840 -0.041 0.000 0.812 197 L CB 0.299 42.307 42.059 -0.084 0.000 1.125 197 L HN 0.315 nan 8.230 nan 0.000 0.452 198 P HA -0.092 nan 4.420 nan 0.000 0.235 198 P C 0.350 177.633 177.300 -0.028 0.000 1.080 198 P CA 0.362 63.448 63.100 -0.023 0.000 1.096 198 P CB -0.041 31.650 31.700 -0.015 0.000 1.085 199 D N 2.053 122.437 120.400 -0.027 0.000 6.235 199 D HA -0.347 4.301 4.640 0.013 0.000 0.293 199 D C 1.928 178.213 176.300 -0.026 0.000 1.817 199 D CA 2.570 56.555 54.000 -0.026 0.000 0.850 199 D CB -1.017 39.775 40.800 -0.013 0.000 0.721 199 D HN 0.479 nan 8.370 nan 0.000 0.899 200 S N 1.160 116.852 115.700 -0.013 0.000 2.399 200 S HA -0.289 4.189 4.470 0.013 0.000 0.235 200 S C 1.596 176.193 174.600 -0.004 0.000 1.063 200 S CA 2.093 60.292 58.200 -0.003 0.000 1.070 200 S CB -0.581 62.619 63.200 0.001 0.000 0.904 200 S HN 0.576 nan 8.310 nan 0.000 0.456 201 E N 1.054 121.238 120.200 -0.027 0.000 2.427 201 E HA 0.036 4.394 4.350 0.013 0.000 0.196 201 E C 1.602 178.130 176.600 -0.119 0.000 1.028 201 E CA 1.030 57.404 56.400 -0.044 0.000 0.864 201 E CB -0.296 29.360 29.700 -0.074 0.000 0.813 201 E HN 0.753 nan 8.360 nan 0.000 0.514 202 V N -1.791 118.041 119.914 -0.136 0.000 3.319 202 V HA 0.168 4.296 4.120 0.013 0.000 0.317 202 V C 1.497 177.466 176.094 -0.209 0.000 1.411 202 V CA -0.242 61.920 62.300 -0.230 0.000 1.112 202 V CB 0.042 31.790 31.823 -0.124 0.000 1.031 202 V HN -0.049 nan 8.190 nan 0.000 0.448 203 E N 2.182 122.319 120.200 -0.105 0.000 2.058 203 E HA -0.269 4.089 4.350 0.013 0.000 0.194 203 E C 1.874 178.465 176.600 -0.015 0.000 0.997 203 E CA 2.085 58.468 56.400 -0.029 0.000 0.801 203 E CB -0.322 29.393 29.700 0.026 0.000 0.746 203 E HN 1.068 nan 8.360 nan 0.000 0.450 204 H N -0.411 118.683 119.070 0.040 0.000 2.567 204 H HA 0.040 4.603 4.556 0.013 0.000 0.276 204 H C 1.501 176.879 175.328 0.083 0.000 1.016 204 H CA 0.543 56.623 56.048 0.052 0.000 1.186 204 H CB -0.173 29.616 29.762 0.045 0.000 1.351 204 H HN 0.114 nan 8.280 nan 0.000 0.605 205 L N 0.558 121.658 121.223 -0.205 0.000 2.640 205 L HA 0.206 4.554 4.340 0.013 0.000 0.230 205 L C 0.126 177.046 176.870 0.084 0.000 1.123 205 L CA -0.267 54.549 54.840 -0.040 0.000 0.900 205 L CB 0.477 42.490 42.059 -0.077 0.000 1.146 205 L HN 0.170 nan 8.230 nan 0.000 0.484 206 V N 0.735 120.687 119.914 0.063 0.000 3.376 206 V HA 0.053 4.181 4.120 0.013 0.000 0.303 206 V C 0.239 176.394 176.094 0.101 0.000 1.100 206 V CA 0.253 62.612 62.300 0.100 0.000 1.126 206 V CB 1.757 33.620 31.823 0.067 0.000 1.085 206 V HN 0.065 nan 8.190 nan 0.000 0.480 207 I N 1.333 121.968 120.570 0.108 0.000 2.605 207 I HA 0.171 4.349 4.170 0.013 0.000 0.276 207 I C -0.739 175.400 176.117 0.035 0.000 1.161 207 I CA -0.283 61.034 61.300 0.028 0.000 1.064 207 I CB 1.355 39.291 38.000 -0.107 0.000 1.238 207 I HN 0.580 nan 8.210 nan 0.000 0.487 208 D N 6.793 127.207 120.400 0.024 0.000 2.346 208 D HA 0.154 4.802 4.640 0.013 0.000 0.260 208 D C -0.250 176.051 176.300 0.002 0.000 1.252 208 D CA 0.367 54.381 54.000 0.023 0.000 0.895 208 D CB 0.858 41.669 40.800 0.018 0.000 1.097 208 D HN 0.365 nan 8.370 nan 0.000 0.489 209 R N 3.929 124.436 120.500 0.011 0.000 2.439 209 R HA 0.176 4.524 4.340 0.013 0.000 0.310 209 R C 1.086 177.389 176.300 0.005 0.000 0.955 209 R CA -0.646 55.450 56.100 -0.005 0.000 0.853 209 R CB 1.747 32.040 30.300 -0.013 0.000 1.171 209 R HN 0.302 nan 8.270 nan 0.000 0.449 210 K N 0.783 121.181 120.400 -0.003 0.000 2.155 210 K HA -0.111 4.217 4.320 0.013 0.000 0.203 210 K C 0.867 177.466 176.600 -0.002 0.000 1.052 210 K CA 1.279 57.566 56.287 -0.001 0.000 0.948 210 K CB 0.214 32.711 32.500 -0.004 0.000 0.728 210 K HN 0.545 nan 8.250 nan 0.000 0.448 211 D N 1.094 121.491 120.400 -0.004 0.000 2.400 211 D HA -0.066 4.582 4.640 0.013 0.000 0.243 211 D C 0.085 176.384 176.300 -0.000 0.000 1.184 211 D CA 0.015 54.012 54.000 -0.005 0.000 0.853 211 D CB -0.402 40.392 40.800 -0.009 0.000 0.944 211 D HN 0.090 nan 8.370 nan 0.000 0.501 212 L N 0.523 121.749 121.223 0.006 0.000 2.426 212 L HA 0.211 4.559 4.340 0.013 0.000 0.271 212 L C -0.634 176.232 176.870 -0.006 0.000 1.169 212 L CA -0.340 54.505 54.840 0.010 0.000 0.836 212 L CB 1.187 43.258 42.059 0.020 0.000 1.112 212 L HN -0.125 nan 8.230 nan 0.000 0.465 213 V N 5.527 125.430 119.914 -0.017 0.000 2.483 213 V HA 0.228 4.356 4.120 0.013 0.000 0.297 213 V C 0.049 176.117 176.094 -0.044 0.000 1.027 213 V CA -0.555 61.728 62.300 -0.030 0.000 0.855 213 V CB 1.586 33.388 31.823 -0.034 0.000 0.995 213 V HN 0.700 nan 8.190 nan 0.000 0.424 214 M N 4.001 123.576 119.600 -0.041 0.000 3.561 214 M HA 0.164 4.652 4.480 0.013 0.000 0.230 214 M C 1.679 177.946 176.300 -0.056 0.000 1.387 214 M CA -0.255 55.015 55.300 -0.050 0.000 1.570 214 M CB -0.419 32.158 32.600 -0.038 0.000 1.057 214 M HN 0.878 nan 8.290 nan 0.000 0.607 215 T N -1.419 113.094 114.554 -0.070 0.000 2.883 215 T HA -0.174 4.184 4.350 0.013 0.000 0.266 215 T C 0.985 175.649 174.700 -0.060 0.000 1.103 215 T CA 1.309 63.368 62.100 -0.068 0.000 1.125 215 T CB -0.295 68.519 68.868 -0.090 0.000 0.819 215 T HN 0.613 nan 8.240 nan 0.000 0.536 216 N N -0.746 117.918 118.700 -0.060 0.000 3.308 216 N HA 0.469 5.217 4.740 0.013 0.000 0.276 216 N C -1.750 173.734 175.510 -0.043 0.000 1.533 216 N CA 0.036 53.057 53.050 -0.048 0.000 0.878 216 N CB 1.282 39.740 38.487 -0.049 0.000 1.566 216 N HN 0.334 nan 8.380 nan 0.000 0.546 217 Q N 0.593 120.373 119.800 -0.034 0.000 2.387 217 Q HA 0.488 4.836 4.340 0.013 0.000 0.273 217 Q C -0.275 175.709 176.000 -0.026 0.000 1.089 217 Q CA -0.674 55.111 55.803 -0.029 0.000 0.824 217 Q CB 1.139 29.862 28.738 -0.024 0.000 1.367 217 Q HN 0.648 nan 8.270 nan 0.000 0.443 218 E N 0.804 120.990 120.200 -0.024 0.000 2.570 218 E HA 0.066 4.424 4.350 0.013 0.000 0.274 218 E C 0.159 176.744 176.600 -0.026 0.000 1.073 218 E CA 0.732 57.119 56.400 -0.022 0.000 1.005 218 E CB 0.193 29.881 29.700 -0.021 0.000 1.008 218 E HN 0.797 nan 8.360 nan 0.000 0.460 219 I N -0.391 120.161 120.570 -0.030 0.000 2.693 219 I HA 0.485 4.663 4.170 0.013 0.000 0.303 219 I C -0.208 175.878 176.117 -0.053 0.000 1.025 219 I CA -0.971 60.304 61.300 -0.040 0.000 1.086 219 I CB 1.749 39.723 38.000 -0.044 0.000 1.268 219 I HN 0.394 nan 8.210 nan 0.000 0.440 220 E N 3.219 123.386 120.200 -0.055 0.000 2.314 220 E HA 0.253 4.611 4.350 0.013 0.000 0.262 220 E C -0.097 176.448 176.600 -0.091 0.000 1.093 220 E CA -0.253 56.110 56.400 -0.061 0.000 0.908 220 E CB 0.603 30.274 29.700 -0.048 0.000 1.091 220 E HN 0.731 nan 8.360 nan 0.000 0.425 221 Q N -0.407 119.334 119.800 -0.099 0.000 1.592 221 Q HA -0.290 4.058 4.340 0.013 0.000 0.416 221 Q C -0.008 175.849 176.000 -0.238 0.000 0.923 221 Q CA 1.811 57.528 55.803 -0.143 0.000 0.689 221 Q CB -1.753 26.913 28.738 -0.121 0.000 4.407 221 Q HN 0.813 nan 8.270 nan 0.000 0.676 222 T N -4.388 109.952 114.554 -0.356 0.000 2.841 222 T HA 0.807 5.165 4.350 0.013 0.000 0.296 222 T C -0.742 173.652 174.700 -0.511 0.000 1.166 222 T CA -0.139 61.565 62.100 -0.661 0.000 1.007 222 T CB 2.641 70.641 68.868 -1.447 0.000 1.253 222 T HN 0.815 nan 8.240 nan 0.000 0.511 223 T N 2.573 116.870 114.554 -0.428 0.000 2.957 223 T HA 0.598 4.956 4.350 0.013 0.000 0.336 223 T C -3.120 171.791 174.700 0.350 0.000 1.462 223 T CA -0.902 61.213 62.100 0.025 0.000 1.073 223 T CB 2.319 71.187 68.868 -0.001 0.000 1.319 223 T HN 0.648 nan 8.240 nan 0.000 0.485 224 P HA 0.427 nan 4.420 nan 0.000 0.238 224 P C -0.449 176.900 177.300 0.081 0.000 1.758 224 P CA -0.537 62.690 63.100 0.212 0.000 1.142 224 P CB -0.177 31.573 31.700 0.083 0.000 1.722 225 K N 0.524 120.971 120.400 0.078 0.000 2.524 225 K HA 0.132 4.460 4.320 0.013 0.000 0.181 225 K C -0.417 176.204 176.600 0.034 0.000 1.665 225 K CA -0.022 56.287 56.287 0.037 0.000 1.037 225 K CB -0.701 31.820 32.500 0.036 0.000 1.476 225 K HN 0.169 nan 8.250 nan 0.000 0.583 226 T N -0.824 113.761 114.554 0.051 0.000 2.506 226 T HA -0.096 4.262 4.350 0.013 0.000 0.515 226 T C -0.292 174.533 174.700 0.208 0.000 0.826 226 T CA 0.038 62.166 62.100 0.046 0.000 2.733 226 T CB -2.484 66.300 68.868 -0.139 0.000 1.744 226 T HN 0.360 nan 8.240 nan 0.000 0.548 227 V N 3.916 123.982 119.914 0.254 0.000 2.356 227 V HA 0.390 4.518 4.120 0.013 0.000 0.258 227 V C 1.479 177.721 176.094 0.245 0.000 1.065 227 V CA -0.499 61.926 62.300 0.208 0.000 0.935 227 V CB 0.855 32.743 31.823 0.108 0.000 1.061 227 V HN 0.867 nan 8.190 nan 0.000 0.484 228 R N 3.956 124.511 120.500 0.091 0.000 3.688 228 R HA 0.242 4.590 4.340 0.013 0.000 0.194 228 R C 1.039 177.173 176.300 -0.277 0.000 1.677 228 R CA -0.161 55.698 56.100 -0.402 0.000 1.351 228 R CB -0.172 29.915 30.300 -0.355 0.000 1.338 228 R HN 0.819 nan 8.270 nan 0.000 0.731 229 L N 0.602 121.700 121.223 -0.208 0.000 2.137 229 L HA -0.146 4.202 4.340 0.013 0.000 0.213 229 L C 1.214 177.994 176.870 -0.150 0.000 1.085 229 L CA 1.543 56.303 54.840 -0.134 0.000 0.760 229 L CB -0.168 41.838 42.059 -0.088 0.000 0.893 229 L HN 0.675 nan 8.230 nan 0.000 0.434 230 G N -1.187 107.481 108.800 -0.220 0.000 2.442 230 G HA2 0.407 4.375 3.960 0.013 0.000 0.296 230 G HA3 0.407 4.375 3.960 0.013 0.000 0.296 230 G C -1.333 173.453 174.900 -0.190 0.000 1.564 230 G CA -0.475 44.525 45.100 -0.167 0.000 0.828 230 G HN 0.035 nan 8.290 nan 0.000 0.571 231 I N -1.499 118.991 120.570 -0.133 0.000 3.205 231 I HA 0.943 5.121 4.170 0.013 0.000 0.310 231 I C -1.085 175.011 176.117 -0.034 0.000 1.089 231 I CA -1.368 59.871 61.300 -0.102 0.000 1.023 231 I CB 2.161 40.098 38.000 -0.105 0.000 1.269 231 I HN 0.477 nan 8.210 nan 0.000 0.512 232 V N 1.786 121.700 119.914 0.001 0.000 2.888 232 V HA 0.734 4.862 4.120 0.013 0.000 0.309 232 V C 0.410 176.509 176.094 0.008 0.000 1.114 232 V CA 0.652 62.965 62.300 0.021 0.000 0.940 232 V CB 1.231 33.097 31.823 0.072 0.000 1.021 232 V HN 1.397 nan 8.190 nan 0.000 0.426 233 G N 4.896 113.695 108.800 -0.003 0.000 2.562 233 G HA2 -0.235 3.733 3.960 0.013 0.000 0.250 233 G HA3 -0.235 3.733 3.960 0.013 0.000 0.250 233 G C 0.434 175.328 174.900 -0.009 0.000 1.269 233 G CA 0.444 45.541 45.100 -0.004 0.000 0.919 233 G HN 0.796 nan 8.290 nan 0.000 0.574 234 K N 1.687 122.085 120.400 -0.005 0.000 2.616 234 K HA 0.240 4.568 4.320 0.013 0.000 0.192 234 K C 1.764 178.347 176.600 -0.029 0.000 1.031 234 K CA 0.928 57.208 56.287 -0.012 0.000 1.004 234 K CB -0.528 31.972 32.500 -0.000 0.000 0.810 234 K HN 1.968 nan 8.250 nan 0.000 0.497 235 G N 1.383 110.166 108.800 -0.029 0.000 2.341 235 G HA2 -0.288 3.680 3.960 0.013 0.000 0.292 235 G HA3 -0.288 3.680 3.960 0.013 0.000 0.292 235 G C 0.492 175.337 174.900 -0.091 0.000 1.021 235 G CA 0.316 45.383 45.100 -0.055 0.000 0.905 235 G HN 0.526 nan 8.290 nan 0.000 0.508 236 G N -0.881 107.876 108.800 -0.071 0.000 3.329 236 G HA2 0.463 4.431 3.960 0.013 0.000 0.180 236 G HA3 0.463 4.431 3.960 0.013 0.000 0.180 236 G C 0.129 174.938 174.900 -0.152 0.000 1.640 236 G CA -0.672 44.329 45.100 -0.165 0.000 1.018 236 G HN 0.373 nan 8.290 nan 0.000 0.581 237 W N 0.837 122.155 121.300 0.031 0.000 2.381 237 W HA 0.437 5.105 4.660 0.013 0.000 0.321 237 W C 1.250 177.802 176.519 0.055 0.000 1.407 237 W CA 0.941 58.312 57.345 0.042 0.000 1.274 237 W CB 0.264 29.746 29.460 0.036 0.000 1.310 237 W HN 0.921 nan 8.180 nan 0.000 0.551 238 G N 2.631 111.604 108.800 0.287 0.000 2.305 238 G HA2 -0.369 3.599 3.960 0.013 0.000 0.287 238 G HA3 -0.369 3.599 3.960 0.013 0.000 0.287 238 G C 0.124 175.151 174.900 0.212 0.000 1.036 238 G CA 0.239 45.479 45.100 0.233 0.000 0.887 238 G HN 0.634 nan 8.290 nan 0.000 0.505 239 E N -0.969 119.316 120.200 0.142 0.000 3.729 239 E HA 0.364 4.722 4.350 0.013 0.000 0.195 239 E C 0.559 177.173 176.600 0.024 0.000 1.005 239 E CA -0.343 56.119 56.400 0.104 0.000 1.356 239 E CB 0.543 30.274 29.700 0.052 0.000 1.138 239 E HN 0.580 nan 8.360 nan 0.000 0.450 240 R N -0.085 120.407 120.500 -0.012 0.000 2.707 240 R HA 0.549 4.897 4.340 0.013 0.000 0.272 240 R C -1.317 174.756 176.300 -0.379 0.000 1.011 240 R CA -0.911 55.053 56.100 -0.227 0.000 0.893 240 R CB 1.609 31.707 30.300 -0.337 0.000 1.233 240 R HN -0.044 nan 8.270 nan 0.000 0.464 241 I N 2.058 122.323 120.570 -0.507 0.000 2.433 241 I HA 0.370 4.548 4.170 0.013 0.000 0.292 241 I C -0.947 174.802 176.117 -0.615 0.000 1.001 241 I CA -0.457 60.529 61.300 -0.524 0.000 1.119 241 I CB 1.148 38.954 38.000 -0.324 0.000 1.289 241 I HN 0.423 nan 8.210 nan 0.000 0.438 242 Y N 2.793 122.912 120.300 -0.301 0.000 2.528 242 Y HA 0.594 5.152 4.550 0.014 0.000 0.335 242 Y C 0.958 176.909 175.900 0.085 0.000 1.093 242 Y CA -0.678 57.372 58.100 -0.083 0.000 1.134 242 Y CB 1.567 40.007 38.460 -0.033 0.000 1.253 242 Y HN 0.632 nan 8.280 nan 0.000 0.478 243 S N -1.012 114.833 115.700 0.242 0.000 2.633 243 S HA 0.115 4.593 4.470 0.013 0.000 0.257 243 S C 0.834 175.544 174.600 0.183 0.000 1.265 243 S CA 0.080 58.373 58.200 0.155 0.000 0.980 243 S CB 0.535 63.781 63.200 0.077 0.000 1.017 243 S HN 0.789 nan 8.310 nan 0.000 0.577 244 T N -4.817 109.778 114.554 0.069 0.000 3.044 244 T HA 0.332 4.690 4.350 0.013 0.000 0.260 244 T C 1.320 176.018 174.700 -0.003 0.000 1.019 244 T CA 0.159 62.260 62.100 0.002 0.000 0.921 244 T CB -0.247 68.608 68.868 -0.021 0.000 1.053 244 T HN 0.763 nan 8.240 nan 0.000 0.533 245 R N 0.969 121.461 120.500 -0.013 0.000 2.427 245 R HA 0.759 5.107 4.340 0.013 0.000 0.262 245 R C 1.105 177.354 176.300 -0.084 0.000 0.943 245 R CA 0.200 56.235 56.100 -0.108 0.000 1.081 245 R CB -0.576 29.636 30.300 -0.148 0.000 1.166 245 R HN 0.585 nan 8.270 nan 0.000 0.534 246 G N 0.124 108.974 108.800 0.083 0.000 3.099 246 G HA2 0.564 4.532 3.960 0.013 0.000 0.151 246 G HA3 0.564 4.532 3.960 0.013 0.000 0.151 246 G C -0.365 174.691 174.900 0.260 0.000 1.265 246 G CA 0.118 45.322 45.100 0.174 0.000 0.981 246 G HN 0.746 nan 8.290 nan 0.000 0.601 247 I N -2.534 118.120 120.570 0.141 0.000 2.468 247 I HA 0.735 4.913 4.170 0.013 0.000 0.285 247 I C 0.315 176.423 176.117 -0.016 0.000 1.039 247 I CA -1.083 60.244 61.300 0.044 0.000 1.074 247 I CB 1.548 39.544 38.000 -0.007 0.000 1.228 247 I HN 0.672 nan 8.210 nan 0.000 0.436 248 A N 6.160 128.944 122.820 -0.061 0.000 2.602 248 A HA 0.214 4.542 4.320 0.013 0.000 0.257 248 A C 0.526 178.096 177.584 -0.022 0.000 0.973 248 A CA 0.376 52.406 52.037 -0.011 0.000 0.862 248 A CB -0.913 18.007 19.000 -0.134 0.000 0.855 248 A HN 0.815 nan 8.150 nan 0.000 0.492 249 I N 1.114 121.629 120.570 -0.092 0.000 3.060 249 I HA 0.279 4.457 4.170 0.013 0.000 0.285 249 I C 0.944 177.006 176.117 -0.092 0.000 1.190 249 I CA -0.398 60.759 61.300 -0.238 0.000 1.363 249 I CB -0.822 36.847 38.000 -0.552 0.000 1.396 249 I HN 0.549 nan 8.210 nan 0.000 0.607 250 T N 4.928 119.442 114.554 -0.067 0.000 2.609 250 T HA 0.092 4.450 4.350 0.013 0.000 0.257 250 T C 0.162 174.861 174.700 -0.002 0.000 1.032 250 T CA -0.180 61.911 62.100 -0.015 0.000 1.244 250 T CB -0.894 67.985 68.868 0.018 0.000 1.003 250 T HN 0.304 nan 8.240 nan 0.000 0.507 251 L N 3.710 124.926 121.223 -0.011 0.000 2.490 251 L HA 0.254 4.602 4.340 0.013 0.000 0.274 251 L C 0.771 177.638 176.870 -0.005 0.000 1.201 251 L CA 0.661 55.489 54.840 -0.021 0.000 0.869 251 L CB 0.870 42.907 42.059 -0.036 0.000 1.123 251 L HN 0.655 nan 8.230 nan 0.000 0.484 252 S N 1.762 117.459 115.700 -0.005 0.000 2.503 252 S HA 0.755 5.233 4.470 0.013 0.000 0.301 252 S C 0.445 175.025 174.600 -0.033 0.000 1.087 252 S CA -0.146 58.055 58.200 0.001 0.000 1.042 252 S CB 1.552 64.774 63.200 0.037 0.000 1.043 252 S HN 0.682 nan 8.310 nan 0.000 0.489 253 A N 3.568 126.335 122.820 -0.088 0.000 2.387 253 A HA 0.407 4.735 4.320 0.013 0.000 0.234 253 A C 0.227 177.556 177.584 -0.424 0.000 1.253 253 A CA 0.036 51.929 52.037 -0.240 0.000 0.894 253 A CB -0.253 18.552 19.000 -0.327 0.000 0.963 253 A HN 0.897 nan 8.150 nan 0.000 0.508 254 Y N -1.519 118.770 120.300 -0.018 0.000 2.729 254 Y HA 0.245 4.803 4.550 0.013 0.000 0.266 254 Y C 1.558 177.425 175.900 -0.054 0.000 1.064 254 Y CA -0.506 57.571 58.100 -0.039 0.000 1.251 254 Y CB 0.616 39.041 38.460 -0.057 0.000 1.379 254 Y HN 0.364 nan 8.280 nan 0.000 0.569 255 G N 0.753 109.606 108.800 0.089 0.000 2.630 255 G HA2 0.352 4.320 3.960 0.013 0.000 0.236 255 G HA3 0.352 4.320 3.960 0.013 0.000 0.236 255 G C 0.139 175.082 174.900 0.073 0.000 1.248 255 G CA 0.494 45.626 45.100 0.054 0.000 0.844 255 G HN 0.269 nan 8.290 nan 0.000 0.588 256 G N -0.542 108.300 108.800 0.071 0.000 2.737 256 G HA2 0.764 4.732 3.960 0.013 0.000 0.290 256 G HA3 0.764 4.732 3.960 0.013 0.000 0.290 256 G C -0.155 174.820 174.900 0.125 0.000 1.482 256 G CA 0.360 45.508 45.100 0.079 0.000 1.017 256 G HN 1.407 nan 8.290 nan 0.000 0.529 257 G N 0.843 109.707 108.800 0.108 0.000 2.341 257 G HA2 0.458 4.426 3.960 0.013 0.000 0.299 257 G HA3 0.458 4.426 3.960 0.013 0.000 0.299 257 G C 0.395 175.326 174.900 0.052 0.000 1.274 257 G CA 0.125 45.288 45.100 0.105 0.000 0.853 257 G HN 1.210 nan 8.290 nan 0.000 0.493 258 I N -1.962 118.612 120.570 0.006 0.000 3.030 258 I HA 0.487 4.665 4.170 0.013 0.000 0.270 258 I C 0.491 176.478 176.117 -0.217 0.000 1.211 258 I CA 0.859 62.076 61.300 -0.139 0.000 1.479 258 I CB 0.035 37.891 38.000 -0.240 0.000 1.105 258 I HN 0.224 nan 8.210 nan 0.000 0.447 259 F N 1.535 121.507 119.950 0.036 0.000 2.831 259 F HA 0.639 5.174 4.527 0.013 0.000 0.355 259 F C 1.292 177.113 175.800 0.035 0.000 1.341 259 F CA -0.580 57.435 58.000 0.026 0.000 1.201 259 F CB 0.146 39.137 39.000 -0.015 0.000 1.058 259 F HN 0.122 nan 8.300 nan 0.000 0.514 260 A N 0.407 123.353 122.820 0.209 0.000 2.206 260 A HA 0.092 4.420 4.320 0.013 0.000 0.286 260 A C 1.753 179.411 177.584 0.124 0.000 1.334 260 A CA 0.368 52.504 52.037 0.165 0.000 0.843 260 A CB 0.105 19.185 19.000 0.134 0.000 1.169 260 A HN 0.516 nan 8.150 nan 0.000 0.511 261 K N -2.277 118.174 120.400 0.085 0.000 6.893 261 K HA -0.292 4.036 4.320 0.013 0.000 0.417 261 K C 1.758 178.298 176.600 -0.100 0.000 0.669 261 K CA 3.535 59.826 56.287 0.006 0.000 1.404 261 K CB -1.910 30.619 32.500 0.047 0.000 1.255 261 K HN 1.097 nan 8.250 nan 0.000 0.870 262 T N -3.098 111.351 114.554 -0.174 0.000 3.042 262 T HA 0.404 4.762 4.350 0.013 0.000 0.245 262 T C 0.881 175.551 174.700 -0.049 0.000 1.029 262 T CA 1.288 63.284 62.100 -0.173 0.000 1.120 262 T CB 0.394 69.077 68.868 -0.309 0.000 0.917 262 T HN 1.073 nan 8.240 nan 0.000 0.467 263 G N -0.384 108.401 108.800 -0.025 0.000 2.603 263 G HA2 0.338 4.306 3.960 0.013 0.000 0.686 263 G HA3 0.338 4.306 3.960 0.013 0.000 0.686 263 G C -0.112 174.548 174.900 -0.401 0.000 1.286 263 G CA -0.474 44.553 45.100 -0.122 0.000 0.871 263 G HN 0.942 nan 8.290 nan 0.000 0.568 264 G N -1.021 107.256 108.800 -0.872 0.000 2.371 264 G HA2 0.714 4.682 3.960 0.013 0.000 0.326 264 G HA3 0.714 4.682 3.960 0.013 0.000 0.326 264 G C -1.138 173.094 174.900 -1.114 0.000 1.127 264 G CA -0.569 43.486 45.100 -1.742 0.000 0.885 264 G HN 0.790 nan 8.290 nan 0.000 0.477 265 Y N 0.483 120.497 120.300 -0.477 0.000 2.406 265 Y HA 0.293 4.851 4.550 0.013 0.000 0.340 265 Y C -0.013 175.792 175.900 -0.159 0.000 0.975 265 Y CA -0.874 57.102 58.100 -0.207 0.000 1.056 265 Y CB 2.558 40.954 38.460 -0.107 0.000 1.210 265 Y HN 0.411 nan 8.280 nan 0.000 0.448 266 L N 4.949 126.192 121.223 0.033 0.000 2.574 266 L HA 0.177 4.524 4.340 0.013 0.000 0.281 266 L C -0.661 176.232 176.870 0.039 0.000 1.212 266 L CA 0.320 55.168 54.840 0.014 0.000 1.082 266 L CB -0.468 41.589 42.059 -0.003 0.000 1.362 266 L HN 0.433 nan 8.230 nan 0.000 0.451 267 V N 4.778 124.715 119.914 0.039 0.000 2.259 267 V HA 0.274 4.402 4.120 0.013 0.000 0.267 267 V C 0.193 176.298 176.094 0.019 0.000 1.051 267 V CA -0.904 61.412 62.300 0.027 0.000 0.830 267 V CB -0.402 31.438 31.823 0.028 0.000 1.080 267 V HN 0.896 nan 8.190 nan 0.000 0.467 268 N N 4.077 122.783 118.700 0.011 0.000 2.402 268 N HA -0.218 4.530 4.740 0.013 0.000 0.292 268 N C 1.356 176.873 175.510 0.013 0.000 1.488 268 N CA 0.223 53.278 53.050 0.008 0.000 0.667 268 N CB -0.268 38.222 38.487 0.005 0.000 0.954 268 N HN 1.079 nan 8.380 nan 0.000 0.478 269 G N 2.405 111.211 108.800 0.010 0.000 3.713 269 G HA2 -0.465 3.503 3.960 0.013 0.000 0.224 269 G HA3 -0.465 3.503 3.960 0.013 0.000 0.224 269 G C 0.221 175.135 174.900 0.023 0.000 1.745 269 G CA 1.744 46.852 45.100 0.012 0.000 1.826 269 G HN 0.604 nan 8.290 nan 0.000 0.779 270 K N 0.715 121.133 120.400 0.030 0.000 2.258 270 K HA 0.553 4.881 4.320 0.013 0.000 0.264 270 K C 0.219 176.858 176.600 0.064 0.000 1.007 270 K CA 0.500 56.816 56.287 0.048 0.000 0.941 270 K CB 1.154 33.682 32.500 0.047 0.000 0.966 270 K HN 0.199 nan 8.250 nan 0.000 0.480 271 T N 1.683 116.301 114.554 0.108 0.000 2.770 271 T HA 0.494 4.852 4.350 0.013 0.000 0.283 271 T C -1.076 173.792 174.700 0.280 0.000 0.988 271 T CA -0.879 61.307 62.100 0.144 0.000 0.957 271 T CB 0.202 69.183 68.868 0.189 0.000 0.930 271 T HN 0.717 nan 8.240 nan 0.000 0.443 272 R N 2.859 123.463 120.500 0.173 0.000 2.836 272 R HA 0.663 5.011 4.340 0.013 0.000 0.269 272 R C -0.836 175.580 176.300 0.193 0.000 1.010 272 R CA -1.221 55.055 56.100 0.293 0.000 0.930 272 R CB 1.295 31.695 30.300 0.168 0.000 1.218 272 R HN 0.488 nan 8.270 nan 0.000 0.473 273 K N 1.725 122.378 120.400 0.422 0.000 2.126 273 K HA 0.283 4.611 4.320 0.013 0.000 0.257 273 K C -0.640 176.095 176.600 0.225 0.000 1.007 273 K CA -0.672 55.806 56.287 0.317 0.000 0.928 273 K CB 0.838 33.623 32.500 0.475 0.000 1.013 273 K HN 0.575 nan 8.250 nan 0.000 0.473 274 L N 3.047 124.378 121.223 0.181 0.000 2.417 274 L HA 0.101 4.449 4.340 0.013 0.000 0.268 274 L C 0.711 177.648 176.870 0.112 0.000 1.158 274 L CA -0.360 54.545 54.840 0.110 0.000 0.819 274 L CB 0.674 42.756 42.059 0.038 0.000 1.112 274 L HN 0.729 nan 8.230 nan 0.000 0.458 275 H N 5.026 124.130 119.070 0.056 0.000 2.582 275 H HA 0.115 4.679 4.556 0.013 0.000 0.345 275 H C -1.819 173.613 175.328 0.174 0.000 1.104 275 H CA -1.535 54.610 56.048 0.162 0.000 1.390 275 H CB 1.895 31.703 29.762 0.077 0.000 1.461 275 H HN 0.381 nan 8.280 nan 0.000 0.551 276 P HA -0.274 nan 4.420 nan 0.000 0.216 276 P C 1.500 178.594 177.300 -0.342 0.000 1.167 276 P CA 1.678 64.691 63.100 -0.145 0.000 0.914 276 P CB 0.152 31.728 31.700 -0.207 0.000 0.793 277 R N 0.568 120.904 120.500 -0.273 0.000 2.105 277 R HA -0.175 4.173 4.340 0.013 0.000 0.239 277 R C 2.216 178.484 176.300 -0.052 0.000 1.135 277 R CA 1.857 57.980 56.100 0.039 0.000 0.967 277 R CB -1.001 29.506 30.300 0.345 0.000 0.861 277 R HN 0.200 nan 8.270 nan 0.000 0.442 278 E N -0.690 119.516 120.200 0.009 0.000 2.072 278 E HA -0.162 4.196 4.350 0.013 0.000 0.191 278 E C 2.128 178.575 176.600 -0.254 0.000 0.985 278 E CA 1.511 57.864 56.400 -0.079 0.000 0.801 278 E CB -0.142 29.544 29.700 -0.024 0.000 0.750 278 E HN 0.391 nan 8.360 nan 0.000 0.452 279 C N 1.023 120.090 119.300 -0.388 0.000 2.367 279 C HA -0.274 4.194 4.460 0.013 0.000 0.276 279 C C 2.795 177.326 174.990 -0.764 0.000 1.195 279 C CA 0.947 59.617 59.018 -0.581 0.000 1.756 279 C CB -1.322 25.962 27.740 -0.761 0.000 2.046 279 C HN 0.574 nan 8.230 nan 0.000 0.453 280 A N 1.182 123.285 122.820 -1.195 0.000 1.870 280 A HA -0.322 4.006 4.320 0.013 0.000 0.219 280 A C 2.101 179.553 177.584 -0.219 0.000 1.286 280 A CA 2.672 54.219 52.037 -0.816 0.000 0.682 280 A CB -0.929 17.829 19.000 -0.403 0.000 0.844 280 A HN 0.686 nan 8.150 nan 0.000 0.460 281 R N -1.388 119.029 120.500 -0.137 0.000 2.154 281 R HA -0.107 4.241 4.340 0.013 0.000 0.248 281 R C 1.723 177.987 176.300 -0.060 0.000 1.155 281 R CA 1.349 57.421 56.100 -0.047 0.000 0.979 281 R CB -0.707 29.567 30.300 -0.044 0.000 0.869 281 R HN 0.364 nan 8.270 nan 0.000 0.452 282 V N 0.216 120.056 119.914 -0.124 0.000 3.573 282 V HA -0.018 4.110 4.120 0.013 0.000 0.270 282 V C 1.112 177.175 176.094 -0.053 0.000 1.221 282 V CA 0.917 63.154 62.300 -0.106 0.000 1.163 282 V CB 0.074 31.805 31.823 -0.153 0.000 0.847 282 V HN 0.281 nan 8.190 nan 0.000 0.468 283 M N -0.676 118.918 119.600 -0.010 0.000 2.382 283 M HA 0.374 4.862 4.480 0.013 0.000 0.247 283 M C 1.647 178.077 176.300 0.217 0.000 1.104 283 M CA 0.724 56.103 55.300 0.131 0.000 1.030 283 M CB -0.018 32.719 32.600 0.229 0.000 1.424 283 M HN 0.403 nan 8.290 nan 0.000 0.486 284 G N -0.388 108.496 108.800 0.140 0.000 2.175 284 G HA2 -0.269 3.699 3.960 0.013 0.000 0.244 284 G HA3 -0.269 3.699 3.960 0.013 0.000 0.244 284 G C -0.081 174.857 174.900 0.064 0.000 0.982 284 G CA -0.255 44.888 45.100 0.072 0.000 0.641 284 G HN 0.376 nan 8.290 nan 0.000 0.527 285 Y N 2.168 122.461 120.300 -0.011 0.000 2.457 285 Y HA 0.425 4.984 4.550 0.015 0.000 0.341 285 Y C -1.074 174.843 175.900 0.029 0.000 1.240 285 Y CA -1.210 56.889 58.100 -0.002 0.000 1.437 285 Y CB 0.434 38.879 38.460 -0.026 0.000 1.328 285 Y HN 0.074 nan 8.280 nan 0.000 0.588 286 P HA 0.066 nan 4.420 nan 0.000 0.276 286 P C -0.266 177.147 177.300 0.190 0.000 1.244 286 P CA -0.231 62.953 63.100 0.140 0.000 0.801 286 P CB 1.243 33.018 31.700 0.125 0.000 1.006 287 D N 0.133 120.613 120.400 0.133 0.000 2.219 287 D HA -0.114 4.534 4.640 0.013 0.000 0.205 287 D C 1.857 178.247 176.300 0.149 0.000 0.970 287 D CA 1.434 55.512 54.000 0.130 0.000 0.851 287 D CB -0.331 40.520 40.800 0.085 0.000 0.943 287 D HN 0.374 nan 8.370 nan 0.000 0.488 288 S N -0.826 114.955 115.700 0.136 0.000 2.469 288 S HA -0.193 4.285 4.470 0.013 0.000 0.238 288 S C 1.007 175.681 174.600 0.122 0.000 0.998 288 S CA -0.100 58.163 58.200 0.105 0.000 0.957 288 S CB -0.769 62.476 63.200 0.076 0.000 0.764 288 S HN 0.328 nan 8.310 nan 0.000 0.514 289 Y N 3.706 124.054 120.300 0.079 0.000 2.745 289 Y HA 0.308 4.865 4.550 0.012 0.000 0.335 289 Y C 0.777 176.713 175.900 0.061 0.000 1.212 289 Y CA 0.092 58.239 58.100 0.078 0.000 1.535 289 Y CB -0.142 38.445 38.460 0.212 0.000 1.220 289 Y HN 0.285 nan 8.280 nan 0.000 0.531 290 K N 7.001 127.261 120.400 -0.233 0.000 2.294 290 K HA 0.443 4.771 4.320 0.013 0.000 0.288 290 K C -0.443 176.176 176.600 0.032 0.000 1.072 290 K CA 0.186 56.409 56.287 -0.107 0.000 0.960 290 K CB -0.348 32.024 32.500 -0.213 0.000 1.043 290 K HN 0.752 nan 8.250 nan 0.000 0.455 291 V N 2.553 122.630 119.914 0.270 0.000 2.649 291 V HA 0.273 4.401 4.120 0.013 0.000 0.292 291 V C 0.428 176.649 176.094 0.212 0.000 1.055 291 V CA -0.831 61.679 62.300 0.351 0.000 1.023 291 V CB 0.993 33.055 31.823 0.399 0.000 0.992 291 V HN 0.889 nan 8.190 nan 0.000 0.480 292 H N 8.074 127.220 119.070 0.126 0.000 3.070 292 H HA 0.185 4.749 4.556 0.013 0.000 0.313 292 H C -1.606 173.755 175.328 0.056 0.000 0.997 292 H CA -0.860 55.236 56.048 0.079 0.000 1.438 292 H CB 1.710 31.515 29.762 0.071 0.000 1.455 292 H HN 0.643 nan 8.280 nan 0.000 0.575 293 P HA -0.126 nan 4.420 nan 0.000 0.219 293 P C 0.631 178.048 177.300 0.195 0.000 1.146 293 P CA 0.674 63.872 63.100 0.162 0.000 0.808 293 P CB 0.279 32.010 31.700 0.052 0.000 0.779 294 S N 0.349 116.272 115.700 0.371 0.000 3.517 294 S HA 0.107 4.585 4.470 0.013 0.000 0.284 294 S C 1.631 176.156 174.600 -0.126 0.000 1.260 294 S CA 0.180 58.386 58.200 0.011 0.000 0.975 294 S CB -1.058 62.016 63.200 -0.210 0.000 1.540 294 S HN 0.281 nan 8.310 nan 0.000 0.506 295 T N 2.936 117.398 114.554 -0.154 0.000 2.714 295 T HA -0.222 4.136 4.350 0.013 0.000 0.268 295 T C 1.902 176.266 174.700 -0.561 0.000 1.036 295 T CA 2.529 64.408 62.100 -0.367 0.000 1.148 295 T CB -0.682 67.962 68.868 -0.373 0.000 0.856 295 T HN 0.707 nan 8.240 nan 0.000 0.462 296 S N 1.116 116.598 115.700 -0.364 0.000 2.348 296 S HA -0.154 4.324 4.470 0.013 0.000 0.221 296 S C 2.197 176.668 174.600 -0.216 0.000 1.033 296 S CA 1.003 59.039 58.200 -0.274 0.000 1.010 296 S CB -0.643 62.438 63.200 -0.197 0.000 0.891 296 S HN 0.457 nan 8.310 nan 0.000 0.442 297 Q N 1.718 121.343 119.800 -0.293 0.000 1.967 297 Q HA 0.018 4.366 4.340 0.013 0.000 0.202 297 Q C 2.743 178.639 176.000 -0.174 0.000 0.985 297 Q CA 1.825 57.431 55.803 -0.329 0.000 0.839 297 Q CB -1.317 27.049 28.738 -0.620 0.000 0.906 297 Q HN 0.598 nan 8.270 nan 0.000 0.423 298 A N 0.874 123.628 122.820 -0.110 0.000 1.894 298 A HA -0.288 4.040 4.320 0.013 0.000 0.220 298 A C 2.007 179.745 177.584 0.257 0.000 1.237 298 A CA 2.160 54.245 52.037 0.081 0.000 0.660 298 A CB -1.338 17.778 19.000 0.193 0.000 0.835 298 A HN 0.397 nan 8.150 nan 0.000 0.461 299 Y N 0.108 120.445 120.300 0.062 0.000 2.030 299 Y HA -0.310 4.247 4.550 0.013 0.000 0.272 299 Y C 2.481 178.377 175.900 -0.006 0.000 1.185 299 Y CA 1.839 59.974 58.100 0.058 0.000 1.120 299 Y CB -1.125 37.336 38.460 0.001 0.000 0.955 299 Y HN 0.551 nan 8.280 nan 0.000 0.495 300 K N 0.227 120.675 120.400 0.081 0.000 2.074 300 K HA -0.265 4.063 4.320 0.013 0.000 0.209 300 K C 2.033 178.554 176.600 -0.132 0.000 1.048 300 K CA 1.996 58.217 56.287 -0.109 0.000 0.926 300 K CB -0.226 32.148 32.500 -0.209 0.000 0.713 300 K HN 0.436 nan 8.250 nan 0.000 0.444 301 Q N -0.461 119.263 119.800 -0.127 0.000 2.002 301 Q HA -0.164 4.184 4.340 0.013 0.000 0.204 301 Q C 2.080 177.916 176.000 -0.273 0.000 0.988 301 Q CA 2.245 57.914 55.803 -0.222 0.000 0.843 301 Q CB -0.244 28.303 28.738 -0.318 0.000 0.908 301 Q HN 0.333 nan 8.270 nan 0.000 0.420 302 F N 0.026 119.891 119.950 -0.143 0.000 2.171 302 F HA -0.134 4.401 4.527 0.014 0.000 0.300 302 F C 2.308 178.025 175.800 -0.139 0.000 1.090 302 F CA 0.974 58.858 58.000 -0.194 0.000 1.293 302 F CB -0.518 38.361 39.000 -0.203 0.000 1.013 302 F HN 0.205 nan 8.300 nan 0.000 0.486 303 G N -0.454 108.373 108.800 0.044 0.000 2.450 303 G HA2 -0.263 3.705 3.960 0.013 0.000 0.220 303 G HA3 -0.263 3.705 3.960 0.013 0.000 0.220 303 G C 1.496 176.369 174.900 -0.045 0.000 1.130 303 G CA 1.108 46.197 45.100 -0.018 0.000 0.760 303 G HN 0.256 nan 8.290 nan 0.000 0.557 304 N N -0.422 118.232 118.700 -0.076 0.000 2.415 304 N HA 0.113 4.861 4.740 0.013 0.000 0.174 304 N C 1.396 176.875 175.510 -0.051 0.000 1.048 304 N CA 0.075 53.084 53.050 -0.068 0.000 0.895 304 N CB 0.195 38.631 38.487 -0.084 0.000 1.036 304 N HN 0.198 nan 8.380 nan 0.000 0.449 305 S N -0.390 115.271 115.700 -0.066 0.000 2.634 305 S HA 0.282 4.760 4.470 0.013 0.000 0.254 305 S C -0.034 174.559 174.600 -0.010 0.000 1.299 305 S CA -0.457 57.718 58.200 -0.042 0.000 0.974 305 S CB 0.595 63.743 63.200 -0.085 0.000 1.001 305 S HN -0.029 nan 8.310 nan 0.000 0.584 306 V N 1.032 120.943 119.914 -0.005 0.000 2.994 306 V HA 0.603 4.731 4.120 0.013 0.000 0.318 306 V C -0.768 175.361 176.094 0.058 0.000 1.085 306 V CA -0.725 61.547 62.300 -0.046 0.000 0.998 306 V CB 1.937 33.595 31.823 -0.276 0.000 1.063 306 V HN 0.591 nan 8.190 nan 0.000 0.447 307 V N 7.257 127.202 119.914 0.052 0.000 2.397 307 V HA 0.097 4.225 4.120 0.013 0.000 0.262 307 V C 1.402 177.486 176.094 -0.018 0.000 1.047 307 V CA -0.143 62.196 62.300 0.065 0.000 1.003 307 V CB 0.285 32.164 31.823 0.095 0.000 1.037 307 V HN 0.779 nan 8.190 nan 0.000 0.480 308 I N 4.640 125.157 120.570 -0.088 0.000 2.068 308 I HA -0.238 3.940 4.170 0.013 0.000 0.238 308 I C 2.202 178.235 176.117 -0.140 0.000 1.046 308 I CA 1.614 62.801 61.300 -0.189 0.000 1.306 308 I CB -1.559 36.263 38.000 -0.297 0.000 1.023 308 I HN 0.597 nan 8.210 nan 0.000 0.399 309 N N 0.517 119.149 118.700 -0.113 0.000 2.073 309 N HA -0.198 4.550 4.740 0.013 0.000 0.199 309 N C 1.955 177.342 175.510 -0.204 0.000 1.023 309 N CA 1.728 54.680 53.050 -0.164 0.000 0.880 309 N CB -0.621 37.848 38.487 -0.029 0.000 1.052 309 N HN 0.192 nan 8.380 nan 0.000 0.449 310 V N 0.195 120.075 119.914 -0.057 0.000 2.295 310 V HA -0.174 3.954 4.120 0.013 0.000 0.246 310 V C 2.163 178.217 176.094 -0.067 0.000 1.049 310 V CA 1.162 63.408 62.300 -0.090 0.000 1.024 310 V CB -0.488 31.258 31.823 -0.128 0.000 0.648 310 V HN 0.250 nan 8.190 nan 0.000 0.447 311 L N -0.056 121.154 121.223 -0.021 0.000 2.013 311 L HA -0.269 4.079 4.340 0.013 0.000 0.212 311 L C 2.635 179.570 176.870 0.107 0.000 1.073 311 L CA 2.037 56.935 54.840 0.097 0.000 0.753 311 L CB -0.853 41.178 42.059 -0.045 0.000 0.890 311 L HN 0.442 nan 8.230 nan 0.000 0.432 312 Q N -2.062 117.703 119.800 -0.058 0.000 2.096 312 Q HA -0.254 4.094 4.340 0.013 0.000 0.204 312 Q C 2.199 178.185 176.000 -0.023 0.000 0.982 312 Q CA 2.152 57.899 55.803 -0.092 0.000 0.850 312 Q CB -0.507 28.079 28.738 -0.254 0.000 0.901 312 Q HN 0.554 nan 8.270 nan 0.000 0.422 313 Y N 1.027 121.327 120.300 0.000 0.000 2.060 313 Y HA -0.249 4.308 4.550 0.013 0.000 0.276 313 Y C 2.459 178.388 175.900 0.049 0.000 1.127 313 Y CA 1.001 59.086 58.100 -0.025 0.000 1.104 313 Y CB -0.299 38.053 38.460 -0.179 0.000 0.983 313 Y HN 0.007 nan 8.280 nan 0.000 0.483 314 I N 0.250 120.941 120.570 0.202 0.000 2.143 314 I HA -0.439 3.739 4.170 0.013 0.000 0.245 314 I C 2.643 178.795 176.117 0.059 0.000 1.068 314 I CA 1.329 62.717 61.300 0.146 0.000 1.326 314 I CB -1.027 37.047 38.000 0.124 0.000 1.028 314 I HN 0.263 nan 8.210 nan 0.000 0.412 315 A N 0.617 123.503 122.820 0.110 0.000 1.842 315 A HA -0.326 4.001 4.320 0.013 0.000 0.217 315 A C 2.296 179.919 177.584 0.064 0.000 1.206 315 A CA 2.215 54.287 52.037 0.057 0.000 0.630 315 A CB -1.434 17.644 19.000 0.130 0.000 0.839 315 A HN 0.532 nan 8.150 nan 0.000 0.447 316 Y N 1.331 121.649 120.300 0.030 0.000 1.967 316 Y HA -0.383 4.179 4.550 0.020 0.000 0.260 316 Y C 2.208 178.140 175.900 0.054 0.000 1.181 316 Y CA 2.770 60.895 58.100 0.042 0.000 1.097 316 Y CB -0.503 38.003 38.460 0.076 0.000 0.934 316 Y HN 0.414 nan 8.280 nan 0.000 0.492 317 N N 0.376 119.312 118.700 0.393 0.000 2.430 317 N HA -0.175 4.573 4.740 0.013 0.000 0.186 317 N C 1.703 177.378 175.510 0.275 0.000 1.032 317 N CA 1.607 54.839 53.050 0.303 0.000 0.893 317 N CB -0.389 38.242 38.487 0.238 0.000 0.957 317 N HN 0.531 nan 8.380 nan 0.000 0.442 318 I N -0.198 120.442 120.570 0.116 0.000 2.162 318 I HA -0.106 4.072 4.170 0.013 0.000 0.238 318 I C 2.392 178.512 176.117 0.005 0.000 1.076 318 I CA 1.178 62.448 61.300 -0.050 0.000 1.353 318 I CB -0.601 37.192 38.000 -0.344 0.000 1.063 318 I HN 0.147 nan 8.210 nan 0.000 0.408 319 G N -0.629 108.127 108.800 -0.074 0.000 2.422 319 G HA2 -0.269 3.699 3.960 0.013 0.000 0.218 319 G HA3 -0.269 3.699 3.960 0.013 0.000 0.218 319 G C 1.735 176.567 174.900 -0.113 0.000 1.146 319 G CA 0.962 46.003 45.100 -0.098 0.000 0.769 319 G HN 0.333 nan 8.290 nan 0.000 0.547 320 S N -0.373 115.223 115.700 -0.174 0.000 2.493 320 S HA -0.036 4.442 4.470 0.013 0.000 0.243 320 S C 2.434 177.024 174.600 -0.017 0.000 0.991 320 S CA 1.486 59.602 58.200 -0.139 0.000 0.957 320 S CB -0.187 62.948 63.200 -0.109 0.000 0.756 320 S HN 0.318 nan 8.310 nan 0.000 0.521 321 S N 0.041 115.750 115.700 0.015 0.000 2.468 321 S HA 0.310 4.788 4.470 0.013 0.000 0.226 321 S C 1.557 176.144 174.600 -0.021 0.000 1.051 321 S CA -0.043 58.158 58.200 0.003 0.000 0.943 321 S CB -0.079 63.105 63.200 -0.027 0.000 0.810 321 S HN 0.448 nan 8.310 nan 0.000 0.509 322 L N 1.981 123.191 121.223 -0.023 0.000 2.131 322 L HA -0.073 4.275 4.340 0.013 0.000 0.210 322 L C 1.540 178.399 176.870 -0.018 0.000 1.092 322 L CA 0.833 55.658 54.840 -0.025 0.000 0.759 322 L CB -0.506 41.560 42.059 0.011 0.000 0.903 322 L HN 0.248 nan 8.230 nan 0.000 0.435 323 N N -0.335 118.363 118.700 -0.003 0.000 2.515 323 N HA -0.079 4.669 4.740 0.013 0.000 0.185 323 N C 0.263 175.811 175.510 0.062 0.000 1.109 323 N CA 0.408 53.460 53.050 0.003 0.000 0.903 323 N CB 0.017 38.495 38.487 -0.015 0.000 0.969 323 N HN 0.117 nan 8.380 nan 0.000 0.450 324 F N 2.487 122.384 119.950 -0.089 0.000 2.541 324 F HA 0.227 4.761 4.527 0.011 0.000 0.351 324 F C -0.211 175.529 175.800 -0.100 0.000 1.209 324 F CA -0.922 57.027 58.000 -0.085 0.000 1.277 324 F CB -0.288 38.668 39.000 -0.072 0.000 1.632 324 F HN -0.312 nan 8.300 nan 0.000 0.619 325 K N 5.997 126.161 120.400 -0.393 0.000 2.404 325 K HA 0.401 4.729 4.320 0.013 0.000 0.257 325 K C -2.253 173.991 176.600 -0.594 0.000 1.026 325 K CA -1.586 54.442 56.287 -0.431 0.000 0.951 325 K CB 0.964 33.297 32.500 -0.277 0.000 1.203 325 K HN 0.304 nan 8.250 nan 0.000 0.446 326 P HA 0.301 nan 4.420 nan 0.000 0.301 326 P C -0.858 176.181 177.300 -0.435 0.000 1.309 326 P CA -0.615 62.139 63.100 -0.576 0.000 0.782 326 P CB 0.614 31.968 31.700 -0.576 0.000 1.282 327 Y N 0.000 120.209 120.300 -0.152 0.000 2.660 327 Y HA 0.000 4.559 4.550 0.016 0.000 0.201 327 Y CA 0.000 58.042 58.100 -0.097 0.000 1.940 327 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758